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

• ChemBase编号: 419937
• 分子式: C15H15ClN6O
• 平均质量: 330.7722
• 单一同位素质量: 330.09958681
• SMILES: c12c(c(nn1cc(cn2)C)C(=O)Nc1n2c(nc1)CCCC2)Cl
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C15H15ClN6O/c1-9-6-18-14-12(16)13(20-22(14)8-9)15(23)19-11-7-17-10-4-2-3-5-21(10)11/h6-8H,2-5H2,1H3,(H,19,23)
• InChIKey: NTLGRBHNWNKKJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.896442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5845311
• LogD (pH = 7.4): 2.208387
• Log P: 2.2373073
• 摩尔折射率: 97.8229 cm^3
• 极化性: 32.083485 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: 0.19
• LOG S: -3.08
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 2