4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-6-(2-methylpropyl)pyrimidin-2-amine

• ChemBase编号: 834014
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: N1(C(=O)c2nc(nc(c2)CC(C)C)N)Cc2c([nH]cn2)CC1
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)N1CCc2c(C1)nc[nH]2)C
• InChI: InChI=1S/C15H20N6O/c1-9(2)5-10-6-12(20-15(16)19-10)14(22)21-4-3-11-13(7-21)18-8-17-11/h6,8-9H,3-5,7H2,1-2H3,(H,17,18)(H2,16,19,20)
• InChIKey: LEDACJFGTSOYAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-6-(2-methylpropyl)pyrimidin-2-amine
• IUPAC传统名: 4-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-6-(2-methylpropyl)pyrimidin-2-amine
• 别名: 4-isobutyl-6-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.444585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.033861976
• LogD (pH = 7.4): 0.54892623
• Log P: 0.5655952
• 摩尔折射率: 84.5792 cm^3
• 极化性: 31.037325 Å^3
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.51
• LOG S: -1.83
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 3