N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 513041
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c12n(nc(c1C(=O)Nc1n3c(nc1)CCCC3)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(c(n2)C)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H20N6O/c1-10-8-11(2)23-16(19-10)15(12(3)21-23)17(24)20-14-9-18-13-6-4-5-7-22(13)14/h8-9H,4-7H2,1-3H3,(H,20,24)
• InChIKey: XQTGMJQHXASGEY-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}-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 2,5,7-trimethyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.707105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53402567
• LogD (pH = 7.4): 1.1677586
• Log P: 1.1962925
• 摩尔折射率: 102.6816 cm^3
• 极化性: 33.616985 Å^3
• 极化表面积: 77.11 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: 0.52
• LOG S: -2.01
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 2