3-cyclohexyl-2-oxo-1-{[(oxolan-2-ylmethyl)carbamoyl]methyl}-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 459125
• 分子式: C20H26N4O5
• 平均质量: 402.44424
• 单一同位素质量: 402.19031995
• SMILES: c1(=O)n(c2c(n1CC(=O)NCC1OCCC1)cc(C(=O)O)cn2)C1CCCCC1
• Canonical SMILES: O=C(Cn1c(=O)n(c2c1cc(cn2)C(=O)O)C1CCCCC1)NCC1CCCO1
• InChI: InChI=1S/C20H26N4O5/c25-17(21-11-15-7-4-8-29-15)12-23-16-9-13(19(26)27)10-22-18(16)24(20(23)28)14-5-2-1-3-6-14/h9-10,14-15H,1-8,11-12H2,(H,21,25)(H,26,27)
• InChIKey: WUDHWQOIPCGGKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-2-oxo-1-{[(oxolan-2-ylmethyl)carbamoyl]methyl}-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 3-cyclohexyl-2-oxo-1-{[(oxolan-2-ylmethyl)carbamoyl]methyl}imidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 3-cyclohexyl-2-oxo-1-{2-oxo-2-[(tetrahydrofuran-2-ylmethyl)amino]ethyl}-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7182405
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.39910293
• LogD (pH = 7.4): -1.9157941
• Log P: 1.3823525
• 摩尔折射率: 103.7118 cm^3
• 极化性: 39.69569 Å^3
• 极化表面积: 112.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.51
• 极化表面积: 115.45 Å^2
• 可自由旋转的化学键: 6