5-[(2-cyclohexylpyrimidin-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 564048
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: C1(c2c([nH]cn2)CCN1Cc1cnc(nc1)C1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C18H23N5O2/c24-18(25)16-15-14(21-11-22-15)6-7-23(16)10-12-8-19-17(20-9-12)13-4-2-1-3-5-13/h8-9,11,13,16H,1-7,10H2,(H,21,22)(H,24,25)
• InChIKey: QDJCWHRKOZPAGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-cyclohexylpyrimidin-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[(2-cyclohexylpyrimidin-5-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(2-cyclohexyl-5-pyrimidinyl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.64062345
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.12344643
• LogD (pH = 7.4): -0.62384635
• Log P: -0.07758899
• 摩尔折射率: 93.4144 cm^3
• 极化性: 35.64599 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.14
• LOG S: -5.19
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4