8-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2,6-dimethyloctan-2-ol

• ChemBase编号: 742549
• 分子式: C16H29N3O
• 平均质量: 279.42096
• 单一同位素质量: 279.23106256
• SMILES: c12c([nH]cn1)CCN(C2)CCC(CCCC(O)(C)C)C
• Canonical SMILES: CC(CCN1CCc2c(C1)nc[nH]2)CCCC(O)(C)C
• InChI: InChI=1S/C16H29N3O/c1-13(5-4-8-16(2,3)20)6-9-19-10-7-14-15(11-19)18-12-17-14/h12-13,20H,4-11H2,1-3H3,(H,17,18)
• InChIKey: CWTCDHPXXZBULR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2,6-dimethyloctan-2-ol
• IUPAC传统名: 8-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2,6-dimethyloctan-2-ol
• 别名: 2,6-dimethyl-8-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)octan-2-ol

理论计算性质

JChem

• Acid pKa: 13.044527
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.95289737
• LogD (pH = 7.4): 0.8894513
• Log P: 1.8139298
• 摩尔折射率: 83.5417 cm^3
• 极化性: 32.419506 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.92
• LOG S: -1.87
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7