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

• ChemBase编号: 510947
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)Nc1n2c(nc1)CCCC2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H18N6O/c1-10-7-14-18-12(8-11(2)22(14)20-10)16(23)19-15-9-17-13-5-3-4-6-21(13)15/h7-9H,3-6H2,1-2H3,(H,19,23)
• InChIKey: RDILOFFMZBYEFX-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}-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 2,7-dimethyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.959871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79590625
• LogD (pH = 7.4): 1.4232508
• Log P: 1.4507726
• 摩尔折射率: 97.7181 cm^3
• 极化性: 31.855486 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: 1.24
• LOG S: -2.52
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 2