N-cyclohexyl-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-N-methylpyridin-2-amine

• ChemBase编号: 758850
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(c(N(C2CCCCC2)C)nccc1)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(c1cccnc1N(C1CCCCC1)C)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C19H25N5O/c1-23(14-6-3-2-4-7-14)18-15(8-5-10-20-18)19(25)24-11-9-16-17(12-24)22-13-21-16/h5,8,10,13-14H,2-4,6-7,9,11-12H2,1H3,(H,21,22)
• InChIKey: YNGHOGDUDCQUCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3002762
• LogD (pH = 7.4): 1.955192
• Log P: 1.9740009
• 摩尔折射率: 98.8719 cm^3
• 极化性: 36.76922 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.81
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3