5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-N-{2-[(4-methylphenyl)sulfanyl]ethyl}pyrimidin-2-amine

• ChemBase编号: 426399
• 分子式: C18H21N5S
• 平均质量: 339.45784
• 单一同位素质量: 339.1517667
• SMILES: c1(c2nc(ncc2C)NCCSc2ccc(cc2)C)n(ncc1)C
• Canonical SMILES: Cc1ccc(cc1)SCCNc1ncc(c(n1)c1ccnn1C)C
• InChI: InChI=1S/C18H21N5S/c1-13-4-6-15(7-5-13)24-11-10-19-18-20-12-14(2)17(22-18)16-8-9-21-23(16)3/h4-9,12H,10-11H2,1-3H3,(H,19,20,22)
• InChIKey: PYXHEFAWKTXCKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 4.23
• LOG S: -5.29

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.934781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.775605
• LogD (pH = 7.4): 3.7792847
• Log P: 3.779332
• 摩尔折射率: 113.5407 cm^3
• 极化性: 39.066875 Å^3
• 极化表面积: 55.63 Å^2