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

• ChemBase编号: 758693
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C(=O)N)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C(=O)N)CCc1ccccn1
• InChI: InChI=1S/C18H19N5O4/c1-27-17-11(9-21-16(25)15(19)24)8-13-14(22-17)10-23(18(13)26)7-5-12-4-2-3-6-20-12/h2-4,6,8H,5,7,9-10H2,1H3,(H2,19,24)(H,21,25)
• InChIKey: FFMUQVLYABZQLS-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)ethanediamide
• IUPAC传统名: N'-({2-methoxy-5-oxo-6-[2-(pyridin-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)ethanediamide
• 别名: N-{[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl}ethanediamide

理论计算性质

JChem

• Acid pKa: 11.595424
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.79837084
• LogD (pH = 7.4): -0.75500405
• Log P: -0.75439686
• 摩尔折射率: 95.7492 cm^3
• 极化性: 36.30259 Å^3
• 极化表面积: 127.51 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: 2
• Log P: -1.13
• LOG S: -0.94
• 极化表面积: 127.51 Å^2
• 可自由旋转的化学键: 7