4-({1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}amino)pyrimidine-5-carboxylic acid

• ChemBase编号: 357058
• 分子式: C12H16N6O2
• 平均质量: 276.29444
• 单一同位素质量: 276.13347378
• SMILES: c1(n(cnn1)C(C)C)C(Nc1c(C(=O)O)cncn1)C
• Canonical SMILES: CC(c1nncn1C(C)C)Nc1ncncc1C(=O)O
• InChI: InChI=1S/C12H16N6O2/c1-7(2)18-6-15-17-11(18)8(3)16-10-9(12(19)20)4-13-5-14-10/h4-8H,1-3H3,(H,19,20)(H,13,14,16)
• InChIKey: MIWNIWZJOHVFQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}amino)pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-{[1-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]amino}pyrimidine-5-carboxylic acid
• 别名: 4-{[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]amino}pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5847573
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.6890468
• LogD (pH = 7.4): -2.1976285
• Log P: -0.39425737
• 摩尔折射率: 76.1544 cm^3
• 极化性: 26.75901 Å^3
• 极化表面积: 105.82 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: 6
• 质子供体: 2
• Log P: 2.06
• LOG S: -2.06
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5