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

• ChemBase编号: 476525
• 分子式: C14H20N4OS
• 平均质量: 292.3998
• 单一同位素质量: 292.13578228
• SMILES: c1(onc(c1)CC)CN(Cc1cnc(nc1)SCC)C
• Canonical SMILES: CCSc1ncc(cn1)CN(Cc1onc(c1)CC)C
• InChI: InChI=1S/C14H20N4OS/c1-4-12-6-13(19-17-12)10-18(3)9-11-7-15-14(16-8-11)20-5-2/h6-8H,4-5,9-10H2,1-3H3
• InChIKey: BEAIMZMPNDYELI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethyl-1,2-oxazol-5-yl)methyl]({[2-(ethylsulfanyl)pyrimidin-5-yl]methyl})methylamine
• IUPAC传统名: [(3-ethyl-1,2-oxazol-5-yl)methyl]({[2-(ethylsulfanyl)pyrimidin-5-yl]methyl})methylamine
• 别名: 1-(3-ethylisoxazol-5-yl)-N-{[2-(ethylthio)pyrimidin-5-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2756017
• LogD (pH = 7.4): 2.33041
• Log P: 2.392091
• 摩尔折射率: 83.9182 cm^3
• 极化性: 31.52493 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: 2.02
• LOG S: -2.05
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7