N-{imidazo[1,2-a]pyridin-2-ylmethyl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 332196
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCc1nc2n(c1)cccc2)C
• Canonical SMILES: Cc1cc2n(n1)c(C)cc(n2)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C17H16N6O/c1-11-7-16-20-14(8-12(2)23(16)21-11)17(24)18-9-13-10-22-6-4-3-5-15(22)19-13/h3-8,10H,9H2,1-2H3,(H,18,24)
• InChIKey: CSZWBUZCUVWDPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• 极化性: 33.159237 Å^3
• 极化表面积: 76.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.991696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5004177
• LogD (pH = 7.4): 1.022222
• Log P: 1.0363194
• 摩尔折射率: 101.0867 cm^3

Provided by Chembridge

• 极化表面积: 76.59 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.82