N-({2-methoxy-5-oxo-6-[2-(pyridin-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)cyclopentanecarboxamide

• ChemBase编号: 576908
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1CCCC1)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C1CCCC1)CCc1ccccn1
• InChI: InChI=1S/C22H26N4O3/c1-29-21-16(13-24-20(27)15-6-2-3-7-15)12-18-19(25-21)14-26(22(18)28)11-9-17-8-4-5-10-23-17/h4-5,8,10,12,15H,2-3,6-7,9,11,13-14H2,1H3,(H,24,27)
• InChIKey: ZKCBIFXWIWIAQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-methoxy-5-oxo-6-[2-(pyridin-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)cyclopentanecarboxamide
• IUPAC传统名: N-({2-methoxy-5-oxo-6-[2-(pyridin-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)cyclopentanecarboxamide
• 别名: N-{[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.940195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7179114
• LogD (pH = 7.4): 1.7613006
• Log P: 1.7618852
• 摩尔折射率: 108.7333 cm^3
• 极化性: 41.655422 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -1.6
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7