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

• ChemBase编号: 678821
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CN(C)C)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CN(C)C)CCc1ccccn1
• InChI: InChI=1S/C20H25N5O3/c1-24(2)13-18(26)22-11-14-10-16-17(23-19(14)28-3)12-25(20(16)27)9-7-15-6-4-5-8-21-15/h4-6,8,10H,7,9,11-13H2,1-3H3,(H,22,26)
• InChIKey: JICSGVBLIAMPAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.901042
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.052115
• LogD (pH = 7.4): -0.37088352
• Log P: -0.015549885
• 摩尔折射率: 105.5611 cm^3
• 极化性: 40.23245 Å^3
• 极化表面积: 87.66 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: -0.22
• LOG S: -1.82
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8