{[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}[(dimethyl-1,2-oxazol-4-yl)methyl]methylamine

• ChemBase编号: 681998
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c1(c(onc1C)C)CN(Cc1cnc(nc1)SC(CC)C)C
• Canonical SMILES: CCC(Sc1ncc(cn1)CN(Cc1c(C)noc1C)C)C
• InChI: InChI=1S/C16H24N4OS/c1-6-11(2)22-16-17-7-14(8-18-16)9-20(5)10-15-12(3)19-21-13(15)4/h7-8,11H,6,9-10H2,1-5H3
• InChIKey: MYEBCXZZBGQCBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}[(dimethyl-1,2-oxazol-4-yl)methyl]methylamine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[2-(sec-butylsulfanyl)pyrimidin-5-yl]methyl}amine
• 别名: 1-[2-(sec-butylthio)pyrimidin-5-yl]-N-[(3,5-dimethylisoxazol-4-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): 1.4877734
• LogD (pH = 7.4): 2.709117
• Log P: 2.8064349
• 摩尔折射率: 93.5555 cm^3
• 极化性: 35.12821 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: 2.83
• LOG S: -2.95
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7