5-{[cyclopropyl(6-methylpyridin-2-yl)methyl]carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase编号: 395283
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)NC(C1CC1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C(C1CC1)NC(=O)c1[nH]cnc1C(=O)O
• InChI: InChI=1S/C15H16N4O3/c1-8-3-2-4-10(18-8)11(9-5-6-9)19-14(20)12-13(15(21)22)17-7-16-12/h2-4,7,9,11H,5-6H2,1H3,(H,16,17)(H,19,20)(H,21,22)
• InChIKey: JMKBXLSLBPMXBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[cyclopropyl(6-methylpyridin-2-yl)methyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-{[cyclopropyl(6-methylpyridin-2-yl)methyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• 别名: 5-({[cyclopropyl(6-methylpyridin-2-yl)methyl]amino}carbonyl)-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.331482
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.158896
• LogD (pH = 7.4): -2.5089693
• Log P: -0.7284722
• 摩尔折射率: 77.9619 cm^3
• 极化性: 29.493418 Å^3
• 极化表面积: 107.97 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: 5
• 质子供体: 3
• Log P: 1.26
• LOG S: -1.17
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 5