3-cyclohexyl-1-[2-(diethylamino)ethyl]-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 510656
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CCN(CC)CC)C1CCCCC1
• Canonical SMILES: CCN(CCn1c(=O)n(c2c1cc(cn2)C(=O)O)C1CCCCC1)CC
• InChI: InChI=1S/C19H28N4O3/c1-3-21(4-2)10-11-22-16-12-14(18(24)25)13-20-17(16)23(19(22)26)15-8-6-5-7-9-15/h12-13,15H,3-11H2,1-2H3,(H,24,25)
• InChIKey: SCOHAZPCQCTLIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-1-[2-(diethylamino)ethyl]-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 3-cyclohexyl-1-[2-(diethylamino)ethyl]-2-oxoimidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 3-cyclohexyl-1-[2-(diethylamino)ethyl]-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6757224
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06762984
• LogD (pH = 7.4): 0.05262341
• Log P: 0.07071093
• 摩尔折射率: 100.1699 cm^3
• 极化性: 38.111286 Å^3
• 极化表面积: 76.98 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.36
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 7