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

• ChemBase编号: 605126
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)NCc1cc2C(=O)N(Cc2nc1OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1cn2c(n1)cccc2C
• InChI: InChI=1S/C20H21N5O3/c1-4-24-10-15-14(20(24)27)8-13(19(23-15)28-3)9-21-18(26)16-11-25-12(2)6-5-7-17(25)22-16/h5-8,11H,4,9-10H2,1-3H3,(H,21,26)
• InChIKey: XVKAYOJKFHAUQJ-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)-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.887804
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.84528524
• LogD (pH = 7.4): 0.8502994
• Log P: 0.85036397
• 摩尔折射率: 105.5744 cm^3
• 极化性: 38.617294 Å^3
• 极化表面积: 88.83 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: 1
• Log P: 1.49
• LOG S: -3.24
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5