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

• ChemBase编号: 473423
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c12n(nc(c1)C(=O)Nc1n3c(nc1)CCCC3)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H18N6O/c1-10-7-11(2)22-14(18-10)8-12(20-22)16(23)19-15-9-17-13-5-3-4-6-21(13)15/h7-9H,3-6H2,1-2H3,(H,19,23)
• InChIKey: JSQDKWDVWVHRSO-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}-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 5,7-dimethyl-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: 11.677039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7970908
• LogD (pH = 7.4): 1.4232287
• Log P: 1.4507726
• 摩尔折射率: 97.7181 cm^3
• 极化性: 31.859581 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: 0.82
• LOG S: -2.16
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 2