4-{[3-(2-ethyl-1H-imidazol-1-yl)propyl]amino}pyrimidine-5-carboxylic acid

• ChemBase编号: 835763
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c1(c(ncnc1)NCCCn1c(ncc1)CC)C(=O)O
• Canonical SMILES: CCc1nccn1CCCNc1ncncc1C(=O)O
• InChI: InChI=1S/C13H17N5O2/c1-2-11-15-5-7-18(11)6-3-4-16-12-10(13(19)20)8-14-9-17-12/h5,7-9H,2-4,6H2,1H3,(H,19,20)(H,14,16,17)
• InChIKey: ZXGSXXGQAGHNTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-ethyl-1H-imidazol-1-yl)propyl]amino}pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-{[3-(2-ethylimidazol-1-yl)propyl]amino}pyrimidine-5-carboxylic acid
• 别名: 4-{[3-(2-ethyl-1H-imidazol-1-yl)propyl]amino}pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5302699
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3481698
• LogD (pH = 7.4): -0.47425625
• Log P: -0.2105758
• 摩尔折射率: 76.3593 cm^3
• 极化性: 27.521603 Å^3
• 极化表面积: 92.93 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: 5
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.14
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 7