5-chloro-2-methyl-6-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pyrimidin-4-ol

• ChemBase编号: 560473
• 分子式: C17H16ClN5O
• 平均质量: 341.79484
• 单一同位素质量: 341.10433784
• SMILES: c1(c(c(nc(n1)C)O)Cl)N1Cc2nc([nH]c2CC1)c1ccccc1
• Canonical SMILES: Cc1nc(N2CCc3c(C2)nc([nH]3)c2ccccc2)c(c(n1)O)Cl
• InChI: InChI=1S/C17H16ClN5O/c1-10-19-16(14(18)17(24)20-10)23-8-7-12-13(9-23)22-15(21-12)11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,21,22)(H,19,20,24)
• InChIKey: QAJNWEYJFVRDRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-methyl-6-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pyrimidin-4-ol
• IUPAC传统名: 5-chloro-2-methyl-6-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pyrimidin-4-ol
• 别名: 5-chloro-2-methyl-6-(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.005635
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2648938
• LogD (pH = 7.4): 3.768225
• Log P: 3.7812533
• 摩尔折射率: 104.6323 cm^3
• 极化性: 35.360344 Å^3
• 极化表面积: 77.93 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: 2
• Log P: 2.25
• LOG S: -3.61
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 2