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

• ChemBase编号: 794988
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CCN1CCOCC1)C1CCCCC1
• Canonical SMILES: OC(=O)c1cnc2c(c1)n(CCN1CCOCC1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C19H26N4O4/c24-18(25)14-12-16-17(20-13-14)23(15-4-2-1-3-5-15)19(26)22(16)7-6-21-8-10-27-11-9-21/h12-13,15H,1-11H2,(H,24,25)
• InChIKey: ITQOZBWBWJINJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.553274
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.20431022
• LogD (pH = 7.4): -1.4113494
• Log P: -0.06090678
• 摩尔折射率: 99.7472 cm^3
• 极化性: 38.11517 Å^3
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.32
• 极化表面积: 89.59 Å^2
• 可自由旋转的化学键: 5