{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 596954
• 分子式: C19H21N5S
• 平均质量: 351.46854
• 单一同位素质量: 351.1517667
• SMILES: c1(ncc(CN(C(c2ncncc2)C)C)cn1)SCc1ccccc1
• Canonical SMILES: CC(c1ccncn1)N(Cc1cnc(nc1)SCc1ccccc1)C
• InChI: InChI=1S/C19H21N5S/c1-15(18-8-9-20-14-23-18)24(2)12-17-10-21-19(22-11-17)25-13-16-6-4-3-5-7-16/h3-11,14-15H,12-13H2,1-2H3
• InChIKey: QCTZYSILTDJPQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: {[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-{[2-(benzylthio)pyrimidin-5-yl]methyl}-N-methyl-1-pyrimidin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6455672
• LogD (pH = 7.4): 3.347092
• Log P: 3.3700294
• 摩尔折射率: 103.8803 cm^3
• 极化性: 39.75147 Å^3
• 极化表面积: 54.8 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: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.64
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 7