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

• ChemBase编号: 723509
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(=O)n(c2c(n1Cc1ncccn1)cc(C(=O)O)cn2)C1CCCCC1
• Canonical SMILES: OC(=O)c1cnc2c(c1)n(Cc1ncccn1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C18H19N5O3/c24-17(25)12-9-14-16(21-10-12)23(13-5-2-1-3-6-13)18(26)22(14)11-15-19-7-4-8-20-15/h4,7-10,13H,1-3,5-6,11H2,(H,24,25)
• InChIKey: OVQMEOONQMDGIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7185962
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8962503
• LogD (pH = 7.4): -0.6544704
• Log P: 2.6786895
• 摩尔折射率: 93.4412 cm^3
• 极化性: 35.22483 Å^3
• 极化表面积: 99.52 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: 1.85
• LOG S: -3.36
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 4