3-methyl-2-(2-methylpropyl)-1,2,3,4-tetrahydroquinazolin-4-one|2-isobutyl-3-methyl-2,3-dihydroquinazolin-4(1H)-one|3-methyl-2-(2-methylpropyl)-1,2-dihydroquinazolin-4-one

General Information

Structure

Molecular Formula

C₁₃H₁₈N₂O

Molecular Mass

218.29482

Exact Mass

218.14191321

Charge

InChI

InChI=1S/C13H18N2O/c1-9(2)8-12-14-11-7-5-4-6-10(11)13(16)15(12)3/h4-7,9,12,14H,8H2,1-3H3

InChIKey

NGUZNKWTSCVVSN-UHFFFAOYSA-N

Canonic Smiles

CC(CC1Nc2ccccc2C(=O)N1C)C

Isomeric Smiles

N1(C(=O)c2c(NC1CC(C)C)cccc2)C

Calculated Properties

JChem

Acid pKa

13.879352

H Acceptors

H Donor

LogD (pH = 5.5)

2.9305625

LogD (pH = 7.4)

2.9305859

Log P

2.930586

Molar Refractivity

66.4248

Polarizability

24.618195

Polar Surface Area

32.34

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

3-methyl-2-(2-methylpropyl)-1,2,3,4-tetrahydroquinazolin-4-one

IUPAC Traditional name

3-methyl-2-(2-methylpropyl)-1,2-dihydroquinazolin-4-one

Synonyms

2-isobutyl-3-methyl-2,3-dihydroquinazolin-4(1H)-one

Names and Identifiers

Registration numbers

PubChem CID

51052027

PubChem SID

162218965

Registration numbers

Properties

Product Information

Classification

Derivatives & analogs of Natural Compounds

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:124612