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

• ChemBase编号: 616640
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C(=O)c1cnccc1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)C(=O)c1cccnc1
• InChI: InChI=1S/C18H18N4O4/c1-3-22-10-14-13(18(22)25)7-12(17(21-14)26-2)9-20-16(24)15(23)11-5-4-6-19-8-11/h4-8H,3,9-10H2,1-2H3,(H,20,24)
• InChIKey: OYBCPUYPWZLFFA-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-oxo-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-oxo-2-(pyridin-3-yl)acetamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-oxo-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.541119
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.11722507
• LogD (pH = 7.4): 0.12056409
• Log P: 0.12063503
• 摩尔折射率: 93.7029 cm^3
• 极化性: 35.124477 Å^3
• 极化表面积: 101.49 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: 1
• Log P: -0.12
• LOG S: -2.99
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 6