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

• ChemBase编号: 334052
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C(=O)C)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C(=O)C)CCc1ccccn1
• InChI: InChI=1S/C19H20N4O4/c1-12(24)17(25)21-10-13-9-15-16(22-18(13)27-2)11-23(19(15)26)8-6-14-5-3-4-7-20-14/h3-5,7,9H,6,8,10-11H2,1-2H3,(H,21,25)
• InChIKey: XUGHJAZBRMOCRO-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-oxopropanamide
• 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-oxopropanamide
• 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-oxopropanamide

理论计算性质

JChem

• Acid pKa: 11.617414
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3381973
• LogD (pH = 7.4): 0.38156348
• Log P: 0.3821713
• 摩尔折射率: 97.4781 cm^3
• 极化性: 36.97706 Å^3
• 极化表面积: 101.49 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: 6
• 质子供体: 1
• Log P: -0.61
• LOG S: -1.38
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 7