2-methyl-6-(propan-2-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrimidin-4-amine

• ChemBase编号: 525195
• 分子式: C12H18N6S
• 平均质量: 278.37652
• 单一同位素质量: 278.13136561
• SMILES: n1[nH]c(cn1)SCCNc1nc(nc(c1)C(C)C)C
• Canonical SMILES: Cc1nc(NCCSc2cnn[nH]2)cc(n1)C(C)C
• InChI: InChI=1S/C12H18N6S/c1-8(2)10-6-11(16-9(3)15-10)13-4-5-19-12-7-14-18-17-12/h6-8H,4-5H2,1-3H3,(H,13,15,16)(H,14,17,18)
• InChIKey: SXZUDMBYIHQTHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(propan-2-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-2-methyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]pyrimidin-4-amine
• 别名: 6-isopropyl-2-methyl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 7.630902
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.82844776
• LogD (pH = 7.4): 1.782005
• Log P: 1.7873302
• 摩尔折射率: 79.9957 cm^3
• 极化性: 29.166653 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -3.51
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6