5-[(2-methoxyethyl)(pyridin-2-ylmethyl)carbamoyl]-1H-imidazole-4-carboxylic acid

• ChemBase编号: 494230
• 分子式: C14H16N4O4
• 平均质量: 304.30124
• 单一同位素质量: 304.11715501
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N(Cc1ncccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]cnc1C(=O)O)Cc1ccccn1
• InChI: InChI=1S/C14H16N4O4/c1-22-7-6-18(8-10-4-2-3-5-15-10)13(19)11-12(14(20)21)17-9-16-11/h2-5,9H,6-8H2,1H3,(H,16,17)(H,20,21)
• InChIKey: YZUJFJSLBFQDTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methoxyethyl)(pyridin-2-ylmethyl)carbamoyl]-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-[(2-methoxyethyl)(pyridin-2-ylmethyl)carbamoyl]-1H-imidazole-4-carboxylic acid
• 别名: 5-{[(2-methoxyethyl)(pyridin-2-ylmethyl)amino]carbonyl}-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.317932
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0576944
• LogD (pH = 7.4): -3.4435976
• Log P: -1.2413129
• 摩尔折射率: 77.6233 cm^3
• 极化性: 29.190016 Å^3
• 极化表面积: 108.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.63
• LOG S: -0.89
• 极化表面积: 108.41 Å^2
• 可自由旋转的化学键: 7