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

• ChemBase编号: 321809
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CC(C)C)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CC(C)C)CCc1ccccn1
• InChI: InChI=1S/C21H26N4O3/c1-14(2)10-19(26)23-12-15-11-17-18(24-20(15)28-3)13-25(21(17)27)9-7-16-6-4-5-8-22-16/h4-6,8,11,14H,7,9-10,12-13H2,1-3H3,(H,23,26)
• InChIKey: VSWPTNDVGLOUNP-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)-3-methylbutanamide
• IUPAC传统名: N-({2-methoxy-5-oxo-6-[2-(pyridin-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-methylbutanamide
• 别名: N-{[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl}-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 13.949638
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4811015
• LogD (pH = 7.4): 1.5244907
• Log P: 1.5250752
• 摩尔折射率: 105.9086 cm^3
• 极化性: 40.540348 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -1.43
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8