4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-{2-[(4-methylphenyl)sulfanyl]ethyl}pyrimidin-2-amine

• ChemBase编号: 680760
• 分子式: C18H21N5S
• 平均质量: 339.45784
• 单一同位素质量: 339.1517667
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCCSc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)SCCNc1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C18H21N5S/c1-13-4-6-15(7-5-13)24-11-10-20-18-19-9-8-17(21-18)16-12-23(3)22-14(16)2/h4-9,12H,10-11H2,1-3H3,(H,19,20,21)
• InChIKey: GLLQNOXJZBUUGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.272505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4748218
• LogD (pH = 7.4): 3.4772484
• Log P: 3.4772794
• 摩尔折射率: 113.2135 cm^3
• 极化性: 39.072235 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.91
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6