4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}pyrimidin-2-amine

• ChemBase编号: 824448
• 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(N(Cc2cc(SC)ccc2)C)ncc1
• Canonical SMILES: CSc1cccc(c1)CN(c1nccc(n1)c1cn(nc1C)C)C
• InChI: InChI=1S/C18H21N5S/c1-13-16(12-23(3)21-13)17-8-9-19-18(20-17)22(2)11-14-6-5-7-15(10-14)24-4/h5-10,12H,11H2,1-4H3
• InChIKey: IHKSNNSIXPBODR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[3-(methylthio)benzyl]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7798698
• LogD (pH = 7.4): 3.7815402
• Log P: 3.7815616
• 摩尔折射率: 112.7275 cm^3
• 极化性: 39.146545 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.5
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5