[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 411827
• 分子式: C14H22N4OS
• 平均质量: 294.41568
• 单一同位素质量: 294.15143234
• SMILES: N1=C(CC(O1)CNCc1cnc(nc1)SCCC)CC
• Canonical SMILES: CCCSc1ncc(cn1)CNCC1ON=C(C1)CC
• InChI: InChI=1S/C14H22N4OS/c1-3-5-20-14-16-8-11(9-17-14)7-15-10-13-6-12(4-2)18-19-13/h8-9,13,15H,3-7,10H2,1-2H3
• InChIKey: IVXQEKAYGANYDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine
• 别名: 1-(3-ethyl-4,5-dihydroisoxazol-5-yl)-N-{[2-(propylthio)pyrimidin-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26059005
• LogD (pH = 7.4): 1.9945494
• Log P: 2.71148
• 摩尔折射率: 82.9642 cm^3
• 极化性: 32.244637 Å^3
• 极化表面积: 59.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.13
• 极化表面积: 59.4 Å^2
• 可自由旋转的化学键: 8