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

• ChemBase编号: 399853
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C(=O)CC)OC)CCc1ncccc1
• Canonical SMILES: CCC(=O)C(=O)NCc1cc2c(nc1OC)CN(C2=O)CCc1ccccn1
• InChI: InChI=1S/C20H22N4O4/c1-3-17(25)18(26)22-11-13-10-15-16(23-19(13)28-2)12-24(20(15)27)9-7-14-6-4-5-8-21-14/h4-6,8,10H,3,7,9,11-12H2,1-2H3,(H,22,26)
• InChIKey: BHSRPIJQDJIBBJ-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)-2-oxobutanamide
• IUPAC传统名: N-({2-methoxy-5-oxo-6-[2-(pyridin-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-oxobutanamide
• 别名: N-{[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl}-2-oxobutanamide

理论计算性质

JChem

• Acid pKa: 11.682407
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0387331
• LogD (pH = 7.4): 1.0821025
• Log P: 1.0827072
• 摩尔折射率: 102.105 cm^3
• 极化性: 38.80928 Å^3
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.08
• LOG S: -1.93
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 8