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

• ChemBase编号: 737333
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: n12c(c(C(=O)Nc3n4c(nc3)CCCC4)cnc1cc(n2)C)N
• Canonical SMILES: Cc1nn2c(c1)ncc(c2N)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C15H17N7O/c1-9-6-12-17-7-10(14(16)22(12)20-9)15(23)19-13-8-18-11-4-2-3-5-21(11)13/h6-8H,2-5,16H2,1H3,(H,19,23)
• InChIKey: DPKAZIUYWAZREQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-amino-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: 7-amino-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: 7-amino-2-methyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.809935
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.11238447
• LogD (pH = 7.4): 0.7473546
• Log P: 0.7757261
• 摩尔折射率: 96.8941 cm^3
• 极化性: 31.246326 Å^3
• 极化表面积: 103.13 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: 2
• Log P: 1.37
• LOG S: -2.64
• 极化表面积: 103.13 Å^2
• 可自由旋转的化学键: 2