5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-4,6-dimethylpyrimidin-2-amine

• ChemBase编号: 783023
• 分子式: C12H16N6
• 平均质量: 244.29564
• 单一同位素质量: 244.14364454
• SMILES: n1c(n[nH]c1Cc1c(nc(nc1C)N)C)C1CC1
• Canonical SMILES: Nc1nc(C)c(c(n1)C)Cc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C12H16N6/c1-6-9(7(2)15-12(13)14-6)5-10-16-11(18-17-10)8-3-4-8/h8H,3-5H2,1-2H3,(H2,13,14,15)(H,16,17,18)
• InChIKey: GQEZMLAYEBSGOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-4,6-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-[(5-cyclopropyl-2H-1,2,4-triazol-3-yl)methyl]-4,6-dimethylpyrimidin-2-amine
• 别名: 5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-4,6-dimethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 9.652488
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.059515
• LogD (pH = 7.4): 1.1493928
• Log P: 1.153061
• 摩尔折射率: 70.5994 cm^3
• 极化性: 25.225363 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.09
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 3