{[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase编号: 361419
• 分子式: C14H20N4OS
• 平均质量: 292.3998
• 单一同位素质量: 292.13578228
• SMILES: c1(ncc(CN(Cc2nocc2)C)cn1)SC(CC)C
• Canonical SMILES: CCC(Sc1ncc(cn1)CN(Cc1ccon1)C)C
• InChI: InChI=1S/C14H20N4OS/c1-4-11(2)20-14-15-7-12(8-16-14)9-18(3)10-13-5-6-19-17-13/h5-8,11H,4,9-10H2,1-3H3
• InChIKey: VGCLDIJRNMOAPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: methyl(1,2-oxazol-3-ylmethyl){[2-(sec-butylsulfanyl)pyrimidin-5-yl]methyl}amine
• 别名: 1-[2-(sec-butylthio)pyrimidin-5-yl]-N-(isoxazol-3-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0466454
• LogD (pH = 7.4): 2.544898
• Log P: 2.5569751
• 摩尔折射率: 83.2921 cm^3
• 极化性: 31.605 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: 1.91
• LOG S: -1.96
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7