N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine

• ChemBase编号: 390399
• 分子式: C12H18N6O2S
• 平均质量: 310.37532
• 单一同位素质量: 310.12119485
• SMILES: n1c(n(nc1C)CCNc1c(S(=O)(=O)C)cnc(n1)C)C
• Canonical SMILES: Cc1ncc(c(n1)NCCn1nc(nc1C)C)S(=O)(=O)C
• InChI: InChI=1S/C12H18N6O2S/c1-8-14-7-11(21(4,19)20)12(16-8)13-5-6-18-10(3)15-9(2)17-18/h7H,5-6H2,1-4H3,(H,13,14,16)
• InChIKey: GNYZPWPMXVYIOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-methyl-5-(methylsulfonyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.109742
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.18725397
• LogD (pH = 7.4): -0.1860422
• Log P: -0.18602674
• 摩尔折射率: 93.0892 cm^3
• 极化性: 30.177937 Å^3
• 极化表面积: 102.66 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: 1
• Log P: -0.07
• LOG S: -2.34
• 极化表面积: 102.66 Å^2
• 可自由旋转的化学键: 5