{[4-(methylsulfanyl)phenyl]methyl}({[2-(propan-2-yl)pyrimidin-4-yl]methyl})propylamine

• ChemBase编号: 553082
• 分子式: C19H27N3S
• 平均质量: 329.50278
• 单一同位素质量: 329.19256888
• SMILES: n1c(nccc1CN(Cc1ccc(SC)cc1)CCC)C(C)C
• Canonical SMILES: CCCN(Cc1ccnc(n1)C(C)C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H27N3S/c1-5-12-22(13-16-6-8-18(23-4)9-7-16)14-17-10-11-20-19(21-17)15(2)3/h6-11,15H,5,12-14H2,1-4H3
• InChIKey: LDFVWGNPKKOFRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(methylsulfanyl)phenyl]methyl}({[2-(propan-2-yl)pyrimidin-4-yl]methyl})propylamine
• IUPAC传统名: [(2-isopropylpyrimidin-4-yl)methyl]({[4-(methylsulfanyl)phenyl]methyl})propylamine
• 别名: N-[(2-isopropylpyrimidin-4-yl)methyl]-N-[4-(methylthio)benzyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1699424
• LogD (pH = 7.4): 4.7619085
• Log P: 5.0578656
• 摩尔折射率: 101.2127 cm^3
• 极化性: 39.230206 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.33
• LOG S: -4.3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 8