N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

• ChemBase编号: 445645
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c12c(c(C(=O)Nc3n4c(nc3)CCCC4)cc(n2)C)c(nn1C)C
• Canonical SMILES: Cc1cc(C(=O)Nc2cnc3n2CCCC3)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C17H20N6O/c1-10-8-12(15-11(2)21-22(3)16(15)19-10)17(24)20-14-9-18-13-6-4-5-7-23(13)14/h8-9H,4-7H2,1-3H3,(H,20,24)
• InChIKey: LADJAMWPJUFUNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
• 别名: 1,3,6-trimethyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.619966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24825697
• LogD (pH = 7.4): 0.88489276
• Log P: 0.91353196
• 摩尔折射率: 102.8431 cm^3
• 极化性: 34.291904 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.68
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 2