{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl){[3-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 705330
• 分子式: C18H21N5S
• 平均质量: 339.45784
• 单一同位素质量: 339.1517667
• SMILES: n1(nccc1)c1cc(CN(Cc2cnc(nc2)SCC)C)ccc1
• Canonical SMILES: CCSc1ncc(cn1)CN(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C18H21N5S/c1-3-24-18-19-11-16(12-20-18)14-22(2)13-15-6-4-7-17(10-15)23-9-5-8-21-23/h4-12H,3,13-14H2,1-2H3
• InChIKey: JQGBHSYFCWSRPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl){[3-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl){[3-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 1-[2-(ethylthio)pyrimidin-5-yl]-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0411156
• LogD (pH = 7.4): 2.7815707
• Log P: 3.361457
• 摩尔折射率: 101.742 cm^3
• 极化性: 39.034218 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.29
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7