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

• ChemBase编号: 366029
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCc1cc2C(=O)N(Cc2nc1OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C19H20N6O3/c1-4-24-10-15-13(19(24)27)5-12(18(23-15)28-3)7-21-17(26)14-8-22-25-9-11(2)6-20-16(14)25/h5-6,8-9H,4,7,10H2,1-3H3,(H,21,26)
• InChIKey: FKSHZCGXEGEHLK-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)-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.631406
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6717917
• LogD (pH = 7.4): 0.67179453
• Log P: 0.6717969
• 摩尔折射率: 113.6751 cm^3
• 极化性: 37.753468 Å^3
• 极化表面积: 101.72 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: 1.18
• LOG S: -2.98
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 5