3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine

• ChemBase编号: 757014
• 分子式: C14H16N6
• 平均质量: 268.31704
• 单一同位素质量: 268.14364454
• SMILES: c12c(C3c4nc[nH]c4CCN3)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C14H16N6/c1-8-5-9(2)20-14(19-8)10(6-18-20)12-13-11(3-4-15-12)16-7-17-13/h5-7,12,15H,3-4H2,1-2H3,(H,16,17)
• InChIKey: ROMVHEUMEOSKRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine
• 别名: 4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

Provided by Chembridge

• LOG S: -0.64
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 2
• Log P: 0.58

JChem

• 摩尔折射率: 86.8508 cm^3
• 极化性: 28.561546 Å^3
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 12.941737
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.121298
• LogD (pH = 7.4): 0.030220622
• Log P: 0.17287238