3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine

• ChemBase编号: 562389
• 分子式: C14H15N7O
• 平均质量: 297.3152
• 单一同位素质量: 297.13380814
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H15N7O/c1-8-5-9(2)21-12(18-19-14(21)17-8)13(22)20-4-3-10-11(6-20)16-7-15-10/h5,7H,3-4,6H2,1-2H3,(H,15,16)
• InChIKey: CAHOJYATGIXIQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
• IUPAC传统名: 3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
• 别名: 5,7-dimethyl-3-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)[1,2,4]triazolo[4,3-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 12.444662
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2591848
• LogD (pH = 7.4): -1.744686
• Log P: -1.7280248
• 摩尔折射率: 83.4387 cm^3
• 极化性: 29.17846 Å^3
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.84
• LOG S: -1.96
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 1