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

• ChemBase编号: 474461
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1cc2c(n(cn2)C)nc1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1cnc2c(c1)ncn2C
• InChI: InChI=1S/C19H20N6O3/c1-4-25-9-15-13(19(25)27)5-12(18(23-15)28-3)8-21-17(26)11-6-14-16(20-7-11)24(2)10-22-14/h5-7,10H,4,8-9H2,1-3H3,(H,21,26)
• InChIKey: CHINAHDEJLKENO-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)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-methylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.819839
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.13793536
• LogD (pH = 7.4): 0.13836691
• Log P: 0.13837259
• 摩尔折射率: 102.5212 cm^3
• 极化性: 38.422386 Å^3
• 极化表面积: 102.24 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: 6
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.41
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 5