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

• ChemBase编号: 859188
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1cocc1)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1cocc1)CCc1ccccn1
• InChI: InChI=1S/C21H20N4O4/c1-28-20-15(11-23-19(26)14-6-9-29-13-14)10-17-18(24-20)12-25(21(17)27)8-5-16-4-2-3-7-22-16/h2-4,6-7,9-10,13H,5,8,11-12H2,1H3,(H,23,26)
• InChIKey: MCSYBEIFODRAJH-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)furan-3-carboxamide
• IUPAC传统名: N-({2-methoxy-5-oxo-6-[2-(pyridin-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)furan-3-carboxamide
• 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-furamide

理论计算性质

JChem

• Acid pKa: 13.631609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0433979
• LogD (pH = 7.4): 1.0867869
• Log P: 1.0873716
• 摩尔折射率: 105.316 cm^3
• 极化性: 39.461926 Å^3
• 极化表面积: 97.56 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: 1.03
• LOG S: -1.64
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7