5-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 850138
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: N1(C(=O)c2c(N(C3CCCCC3)C)nccc2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C20H25N5O3/c1-24(13-6-3-2-4-7-13)18-14(8-5-9-21-18)19(26)25-11-16-15(22-12-23-16)10-17(25)20(27)28/h5,8-9,12-13,17H,2-4,6-7,10-11H2,1H3,(H,22,23)(H,27,28)
• InChIKey: OACRGSRFYGCLHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}carbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.301236
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.16049466
• LogD (pH = 7.4): -0.9235498
• Log P: 0.07993519
• 摩尔折射率: 104.7018 cm^3
• 极化性: 39.17158 Å^3
• 极化表面积: 102.42 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: 5
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.67
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 4