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

• ChemBase编号: 844816
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(c(C(=O)O)cncn1)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: OC(=O)c1cncnc1NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C14H19N5O2/c1-14(2,3)11(7-19-5-4-15-9-19)18-12-10(13(20)21)6-16-8-17-12/h4-6,8-9,11H,7H2,1-3H3,(H,20,21)(H,16,17,18)
• InChIKey: SUFYPSGQTWVGQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]amino}pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-{[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]amino}pyrimidine-5-carboxylic acid
• 别名: 4-{[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]amino}pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Log P: 1.0376799
• 摩尔折射率: 80.2388 cm^3
• 极化性: 29.427124 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 2.5085254
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.93697125
• LogD (pH = 7.4): 0.48919588

Provided by Chembridge

• Log P: 3.11
• LOG S: -3.45
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2