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

• ChemBase编号: 772627
• 分子式: C14H19N3O4
• 平均质量: 293.31836
• 单一同位素质量: 293.1375561
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C(O)C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)C(O)C
• InChI: InChI=1S/C14H19N3O4/c1-4-17-7-11-10(14(17)20)5-9(13(16-11)21-3)6-15-12(19)8(2)18/h5,8,18H,4,6-7H2,1-3H3,(H,15,19)
• InChIKey: YDJQVHSQOIKKCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.020152
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.62401146
• LogD (pH = 7.4): -0.62401056
• Log P: -0.62400955
• 摩尔折射率: 76.4439 cm^3
• 极化性: 28.858961 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.16
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 5