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

• ChemBase编号: 689473
• 分子式: C20H25N5O4
• 平均质量: 399.4436
• 单一同位素质量: 399.19065431
• SMILES: n1(c(=O)n(c2c1cc(C(=O)O)cn2)CCOCC)Cc1n(cnc1)C1CCCC1
• Canonical SMILES: CCOCCn1c(=O)n(c2c1ncc(c2)C(=O)O)Cc1cncn1C1CCCC1
• InChI: InChI=1S/C20H25N5O4/c1-2-29-8-7-23-18-17(9-14(10-22-18)19(26)27)24(20(23)28)12-16-11-21-13-25(16)15-5-3-4-6-15/h9-11,13,15H,2-8,12H2,1H3,(H,26,27)
• InChIKey: RZSSZUPJFYKGIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-3-(2-ethoxyethyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 1-[(3-cyclopentylimidazol-4-yl)methyl]-3-(2-ethoxyethyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-3-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7175438
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.823384
• LogD (pH = 7.4): -0.16401078
• Log P: 0.86749464
• 摩尔折射率: 106.1863 cm^3
• 极化性: 39.981068 Å^3
• 极化表面积: 100.79 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: 6
• 质子供体: 1
• Log P: 2.21
• LOG S: -4.0
• 极化表面积: 104.17 Å^2
• 可自由旋转的化学键: 8