N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(3-hydroxypiperidin-1-yl)acetamide

• ChemBase编号: 568764
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CN1CC(O)CCC1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)CN1CCCC(C1)O
• InChI: InChI=1S/C18H26N4O4/c1-3-22-10-15-14(18(22)25)7-12(17(20-15)26-2)8-19-16(24)11-21-6-4-5-13(23)9-21/h7,13,23H,3-6,8-11H2,1-2H3,(H,19,24)
• InChIKey: KALXANJINWEATB-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-(3-hydroxypiperidin-1-yl)acetamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(3-hydroxypiperidin-1-yl)acetamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-(3-hydroxypiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.895978
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1965785
• LogD (pH = 7.4): -0.8478733
• Log P: -0.7085647
• 摩尔折射率: 97.1803 cm^3
• 极化性: 36.99288 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.72
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 6