CAS 398507-55-6|5-[2-ethoxy-5-({4-[4-(4-ethoxy-3-{1-methyl-7-oxo-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}benzenesulfonyl)piperazine-1-carbonyl]piperazin-1-yl}sulfonyl)phenyl]-1-methyl-3-prop...

基本信息

化学结构

分子式

C₄₃H₅₄N₁₂O₉S₂

分子量

947.09386

精确质量

946.35781337

电荷

InChI

InChI=1S/C43H54N12O9S2/c1-7-11-31-35-37(50(5)48-31)41(56)46-39(44-35)29-25-27(13-15-33(29)63-9-3)65(59,60)54-21-17-52(18-22-54)43(58)53-19-23-55(24-20-53)66(61,62)28-14-16-34(64-10-4)30(26-28)40-45-36-32(12-8-2)49-51(6)38(36)42(57)47-40/h13-16,25-26H,7-12,17-24H2,1-6H3,(H,44,46,56)(H,45,47,57)

InChIKey

HJOMYDLPAYYXFR-UHFFFAOYSA-N

Canonic Smiles

CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)C(=O)N1CCN(CC1)S(=O)(=O)c1ccc(c(c1)c1nc2c(CCC)nn(c2c(=O)[nH]1)C)OCC)C

Isomeric Smiles

Cn1nc(CCC)c2nc([nH]c(=O)c12)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)C(=O)N1CCN(CC1)S(=O)(=O)c1ccc(OCC)c(c1)c1[nH]c(=O)c2c(n1)c(nn2C)CCC

计算属性

JChem

Acid pKa

8.97658

质子受体

质子供体

LogD (pH = 5.5)

1.8535829

LogD (pH = 7.4)

1.8436556

Log P

1.8537114

摩尔折射率

272.501

极化性

93.41265

极化表面积

235.33

可自由旋转的化学键

里宾斯基五规则

false

数据来源

学术数据

数据来源

名称和标识

IUPAC标准名

5-[2-ethoxy-5-({4-[4-(4-ethoxy-3-{1-methyl-7-oxo-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}benzenesulfonyl)piperazine-1-carbonyl]piperazin-1-yl}sulfonyl)phenyl]-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

IUPAC传统名

5-(2-ethoxy-5-{4-[4-(4-ethoxy-3-{1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl}benzenesulfonyl)piperazine-1-carbonyl]piperazin-1-ylsulfonyl}phenyl)-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one

别名

Lodenafil

名称和标识

数据登录号

CAS号

维基百科标题

PubChem CID

PubChem SID