1-cyano-N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)cyclopropane-1-carboxamide

• ChemBase编号: 474963
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1(CC1)C#N)OC)C1CCCC1
• Canonical SMILES: N#CC1(CC1)C(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1
• InChI: InChI=1S/C19H22N4O3/c1-26-16-12(9-21-18(25)19(11-20)6-7-19)8-14-15(22-16)10-23(17(14)24)13-4-2-3-5-13/h8,13H,2-7,9-10H2,1H3,(H,21,25)
• InChIKey: NKXXTADDAIZLSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyano-N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-cyano-N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)cyclopropane-1-carboxamide
• 别名: 1-cyano-N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.175994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2077371
• LogD (pH = 7.4): 1.2014349
• Log P: 1.2078202
• 摩尔折射率: 94.5091 cm^3
• 极化性: 35.80164 Å^3
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.38
• LOG S: -3.04
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 5