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

• ChemBase编号: 537151
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1cc(ncc1)OC)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1ccnc(c1)OC
• InChI: InChI=1S/C18H20N4O4/c1-4-22-10-14-13(18(22)24)7-12(17(21-14)26-3)9-20-16(23)11-5-6-19-15(8-11)25-2/h5-8H,4,9-10H2,1-3H3,(H,20,23)
• InChIKey: CMFWOQPYKZSFDV-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-methoxypyridine-4-carboxamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-methoxypyridine-4-carboxamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-methoxyisonicotinamide

理论计算性质

JChem

• Acid pKa: 13.478919
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.69773316
• LogD (pH = 7.4): 0.69776183
• Log P: 0.69776255
• 摩尔折射率: 95.5381 cm^3
• 极化性: 35.5382 Å^3
• 极化表面积: 93.65 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: 0.54
• LOG S: -2.26
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 6