[2-(tert-butylsulfanyl)ethyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 838783
• 分子式: C18H25N3S
• 平均质量: 315.4762
• 单一同位素质量: 315.17691882
• SMILES: c1(ncc(cn1)CNCCSC(C)(C)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCCSC(C)(C)C
• InChI: InChI=1S/C18H25N3S/c1-14-6-5-7-16(10-14)17-20-12-15(13-21-17)11-19-8-9-22-18(2,3)4/h5-7,10,12-13,19H,8-9,11H2,1-4H3
• InChIKey: FDSLAHVMWSFTJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(tert-butylsulfanyl)ethyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [2-(tert-butylsulfanyl)ethyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: 2-(tert-butylthio)-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7812032
• LogD (pH = 7.4): 2.4494493
• Log P: 3.7386734
• 摩尔折射率: 107.5017 cm^3
• 极化性: 38.114143 Å^3
• 极化表面积: 37.81 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: 3
• 质子供体: 1
• Log P: 3.68
• LOG S: -3.64
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 7