3-cyclohexyl-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 573460
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(=O)n(c2c(n1Cc1c(onc1C)C)cc(C(=O)O)cn2)C1CCCCC1
• Canonical SMILES: OC(=O)c1cnc2c(c1)n(Cc1c(C)noc1C)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C19H22N4O4/c1-11-15(12(2)27-21-11)10-22-16-8-13(18(24)25)9-20-17(16)23(19(22)26)14-6-4-3-5-7-14/h8-9,14H,3-7,10H2,1-2H3,(H,24,25)
• InChIKey: QUISVPYKOLCJLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7206948
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7076123
• LogD (pH = 7.4): -0.8091034
• Log P: 2.4889967
• 摩尔折射率: 98.4494 cm^3
• 极化性: 36.551495 Å^3
• 极化表面积: 99.77 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: 1
• Log P: 2.72
• LOG S: -4.22
• 极化表面积: 103.15 Å^2
• 可自由旋转的化学键: 4