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

• ChemBase编号: 656709
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1[nH]ccc1)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1ccc[nH]1)CCc1ccccn1
• InChI: InChI=1S/C21H21N5O3/c1-29-20-14(12-24-19(27)17-6-4-9-23-17)11-16-18(25-20)13-26(21(16)28)10-7-15-5-2-3-8-22-15/h2-6,8-9,11,23H,7,10,12-13H2,1H3,(H,24,27)
• InChIKey: OKMLNWXIXTWXNZ-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)-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-({2-methoxy-5-oxo-6-[2-(pyridin-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1H-pyrrole-2-carboxamide
• 别名: N-{[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl}-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.583317
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.90303755
• LogD (pH = 7.4): 0.9464266
• Log P: 0.9470113
• 摩尔折射率: 107.4389 cm^3
• 极化性: 40.279682 Å^3
• 极化表面积: 100.21 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: 2
• Log P: 1.1
• LOG S: -1.69
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 7