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

• ChemBase编号: 784556
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CCn1c(ncc1)CC)C(CC)CC
• Canonical SMILES: CCC(n1c2ncc(cc2n(c1=O)CCn1ccnc1CC)C(=O)O)CC
• InChI: InChI=1S/C19H25N5O3/c1-4-14(5-2)24-17-15(11-13(12-21-17)18(25)26)23(19(24)27)10-9-22-8-7-20-16(22)6-3/h7-8,11-12,14H,4-6,9-10H2,1-3H3,(H,25,26)
• InChIKey: WFFJKGLPHGXRDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-2-oxo-3-(pentan-3-yl)-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 1-[2-(2-ethylimidazol-1-yl)ethyl]-2-oxo-3-(pentan-3-yl)imidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 1-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3-(1-ethylpropyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7183278
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5144289
• LogD (pH = 7.4): 1.1182519
• Log P: 1.529768
• 摩尔折射率: 100.8629 cm^3
• 极化性: 38.142525 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.51
• 极化表面积: 94.94 Å^2
• 可自由旋转的化学键: 8