5-[(2-cyclohexylpyrimidin-5-yl)methyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 816766
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)Cc1cnc(nc1)C1CCCCC1
• Canonical SMILES: OC(=O)C1Cc2nc[nH]c2CN1Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C18H23N5O2/c24-18(25)16-6-14-15(22-11-21-14)10-23(16)9-12-7-19-17(20-8-12)13-4-2-1-3-5-13/h7-8,11,13,16H,1-6,9-10H2,(H,21,22)(H,24,25)
• InChIKey: BIGSTJVFLFFTIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-cyclohexylpyrimidin-5-yl)methyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[(2-cyclohexylpyrimidin-5-yl)methyl]-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(2-cyclohexylpyrimidin-5-yl)methyl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.813387
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.70014215
• LogD (pH = 7.4): -1.0352983
• Log P: -0.55653495
• 摩尔折射率: 93.0982 cm^3
• 极化性: 35.722126 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: 0.46
• LOG S: -4.15
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4