[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl){[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 831528
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: n1c(noc1C1CCC1)CN(Cc1cnc(nc1)SCC)CC
• Canonical SMILES: CCSc1ncc(cn1)CN(Cc1noc(n1)C1CCC1)CC
• InChI: InChI=1S/C16H23N5OS/c1-3-21(10-12-8-17-16(18-9-12)23-4-2)11-14-19-15(22-20-14)13-6-5-7-13/h8-9,13H,3-7,10-11H2,1-2H3
• InChIKey: SFRYPGLTYPRSQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl){[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl){[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}amine
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-{[2-(ethylthio)pyrimidin-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.0202186
• LogD (pH = 7.4): 3.1590455
• Log P: 3.1611362
• 摩尔折射率: 94.6966 cm^3
• 极化性: 35.45739 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 2.63
• LOG S: -2.87
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6