[(2-ethylpyrimidin-5-yl)methyl](methyl){[3-(methylsulfanyl)phenyl]methyl}amine

• ChemBase编号: 650106
• 分子式: C16H21N3S
• 平均质量: 287.42304
• 单一同位素质量: 287.14561869
• SMILES: n1c(ncc(CN(Cc2cc(SC)ccc2)C)c1)CC
• Canonical SMILES: CCc1ncc(cn1)CN(Cc1cccc(c1)SC)C
• InChI: InChI=1S/C16H21N3S/c1-4-16-17-9-14(10-18-16)12-19(2)11-13-6-5-7-15(8-13)20-3/h5-10H,4,11-12H2,1-3H3
• InChIKey: HVYWBBARNLLSRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethylpyrimidin-5-yl)methyl](methyl){[3-(methylsulfanyl)phenyl]methyl}amine
• IUPAC传统名: [(2-ethylpyrimidin-5-yl)methyl](methyl){[3-(methylsulfanyl)phenyl]methyl}amine
• 别名: 1-(2-ethylpyrimidin-5-yl)-N-methyl-N-[3-(methylthio)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4550393
• LogD (pH = 7.4): 3.1237931
• Log P: 3.5191002
• 摩尔折射率: 87.8878 cm^3
• 极化性: 33.692486 Å^3
• 极化表面积: 29.02 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: 0
• Log P: 2.6
• LOG S: -2.51
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6