2-acetamido-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: 576564
• 分子式: C20H23N5O4
• 平均质量: 397.42772
• 单一同位素质量: 397.17500424
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CNC(=O)C)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CNC(=O)C)CCc1ccccn1
• InChI: InChI=1S/C20H23N5O4/c1-13(26)22-11-18(27)23-10-14-9-16-17(24-19(14)29-2)12-25(20(16)28)8-6-15-5-3-4-7-21-15/h3-5,7,9H,6,8,10-12H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: RRRNONFMSKKKDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-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-acetamido-N-({2-methoxy-5-oxo-6-[2-(pyridin-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)acetamide
• 别名: 2-(acetylamino)-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: 12.217467
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0563054
• LogD (pH = 7.4): -1.0129219
• Log P: -1.0123316
• 摩尔折射率: 104.9356 cm^3
• 极化性: 39.962734 Å^3
• 极化表面积: 113.52 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: 2
• Log P: -1.19
• LOG S: -1.09
• 极化表面积: 113.52 Å^2
• 可自由旋转的化学键: 8