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

• ChemBase编号: 519799
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCc1cc2C(=O)N(Cc2nc1OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C19H20N6O3/c1-4-24-10-15-13(19(24)27)7-12(18(23-15)28-3)8-21-17(26)14-9-20-16-5-6-22-25(16)11(14)2/h5-7,9H,4,8,10H2,1-3H3,(H,21,26)
• InChIKey: OGJPHRAAYGCJJU-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)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.410925
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.35789663
• LogD (pH = 7.4): 0.35793594
• Log P: 0.35793683
• 摩尔折射率: 113.7836 cm^3
• 极化性: 37.747837 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: 0.45
• LOG S: -2.36
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 5