2,5,6-trimethyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}pyrimidin-4-amine

• ChemBase编号: 728050
• 分子式: C12H18N6S
• 平均质量: 278.37652
• 单一同位素质量: 278.13136561
• SMILES: n1(c(nnc1)SCCNc1nc(nc(c1C)C)C)C
• Canonical SMILES: Cc1nc(NCCSc2nncn2C)c(c(n1)C)C
• InChI: InChI=1S/C12H18N6S/c1-8-9(2)15-10(3)16-11(8)13-5-6-19-12-17-14-7-18(12)4/h7H,5-6H2,1-4H3,(H,13,15,16)
• InChIKey: JQLWGCBGKVLHES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5,6-trimethyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}pyrimidin-4-amine
• IUPAC传统名: 2,5,6-trimethyl-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}pyrimidin-4-amine
• 别名: 2,5,6-trimethyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.076145396
• LogD (pH = 7.4): 1.1694491
• Log P: 1.285825
• 摩尔折射率: 82.0788 cm^3
• 极化性: 29.03181 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.77
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5