methyl 2-amino-6-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate|methyl 2-amino-6-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4H,5H,7H-thieno[2,3-c]pyridine...

基本信息

化学结构

分子式

C₁₅H₁₃ClF₃N₃O₂S

分子量

391.7958296

精确质量

391.03691001

电荷

InChI

InChI=1S/C15H13ClF3N3O2S/c1-24-14(23)11-8-2-3-22(6-10(8)25-12(11)20)13-9(16)4-7(5-21-13)15(17,18)19/h4-5H,2-3,6,20H2,1H3

InChIKey

NWUBXLKKYZCTEL-UHFFFAOYSA-N

Canonic Smiles

COC(=O)c1c(N)sc2c1CCN(C2)c1ncc(cc1Cl)C(F)(F)F

Isomeric Smiles

c1(c(sc2c1CCN(c1ncc(cc1Cl)C(F)(F)F)C2)N)C(=O)OC

计算属性

JChem

Acid pKa

17.650782

质子受体

质子供体

LogD (pH = 5.5)

4.603694

LogD (pH = 7.4)

4.6077065

Log P

4.607758

摩尔折射率

90.1194

极化性

32.406708

极化表面积

68.45

可自由旋转的化学键

里宾斯基五规则

true

数据来源

产品目录

学术数据

数据来源

名称和标识

IUPAC标准名

methyl 2-amino-6-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

IUPAC传统名

methyl 2-amino-6-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate

别名

2-[2-Amino-4,7-dihydro-3-(methoxycarbonyl)thieno[2,3-c]pyridin-6(5H)-yl]-3-chloro-5-(trifluoromethyl)pyridineMethyl 2-amino-6-[3-chloro-5-(trifluoromethyl)-2-p yridinyl]-4,5,6,7-tetrahydrothieno[2,3-c] pyridine2-Amino-6-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-(methoxycarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridineMethyl 2-amino-6-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate 97%methyl 2-amino-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,5,6,7-tetrahydrothieno[2,3-c] pyridine-3-carboxylate

名称和标识

数据登录号

MDL号

MFCD00180791

PubChem SID

162045198

PubChem CID

1483737

数据登录号