{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 411744
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(nocc1)C(N(Cc1cnc(nc1)SCc1ccccc1)C)C
• Canonical SMILES: CN(C(c1nocc1)C)Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C18H20N4OS/c1-14(17-8-9-23-21-17)22(2)12-16-10-19-18(20-11-16)24-13-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3
• InChIKey: PTLSBPAQLBLHID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: {[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: N-{[2-(benzylthio)pyrimidin-5-yl]methyl}-1-isoxazol-3-yl-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.950537
• LogD (pH = 7.4): 3.636202
• Log P: 3.658085
• 摩尔折射率: 98.658 cm^3
• 极化性: 37.512314 Å^3
• 极化表面积: 55.05 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: 2.62
• LOG S: -2.91
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7