N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase编号: 689728
• 分子式: C14H15N7O
• 平均质量: 297.3152
• 单一同位素质量: 297.13380814
• SMILES: n12c(nnc1nc(cc2)C)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: Cc1ccn2c(n1)nnc2C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C14H15N7O/c1-9-5-7-21-12(18-19-14(21)16-9)13(22)17-11-8-15-10-4-2-3-6-20(10)11/h5,7-8H,2-4,6H2,1H3,(H,17,22)
• InChIKey: FQXWRFWKGKVTDR-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}-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• 别名: 7-methyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.404414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2076225
• LogD (pH = 7.4): -0.58948475
• Log P: -0.5632235
• 摩尔折射率: 83.6498 cm^3
• 极化性: 29.283808 Å^3
• 极化表面积: 90.0 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: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.72
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 2