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

• ChemBase编号: 352038
• 分子式: C16H18N6S
• 平均质量: 326.41932
• 单一同位素质量: 326.13136561
• SMILES: n1(c(nnc1)SCCNc1nc(nc(c1)C)c1ccccc1)C
• Canonical SMILES: Cc1cc(NCCSc2nncn2C)nc(n1)c1ccccc1
• InChI: InChI=1S/C16H18N6S/c1-12-10-14(17-8-9-23-16-21-18-11-22(16)2)20-15(19-12)13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3,(H,17,19,20)
• InChIKey: XDZDQSRYUQTYPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7815666
• LogD (pH = 7.4): 2.5965734
• Log P: 2.6293578
• 摩尔折射率: 107.8243 cm^3
• 极化性: 35.755825 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 2.4
• LOG S: -3.63
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6