4-(1-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}azetidin-3-yl)morpholine

• ChemBase编号: 738778
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: N1(CC(N2CCOCC2)C1)Cc1cnc(nc1)SCc1ccccc1
• Canonical SMILES: O1CCN(CC1)C1CN(C1)Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C19H24N4OS/c1-2-4-16(5-3-1)15-25-19-20-10-17(11-21-19)12-22-13-18(14-22)23-6-8-24-9-7-23/h1-5,10-11,18H,6-9,12-15H2
• InChIKey: VDFQHHZETBXBOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}azetidin-3-yl)morpholine
• IUPAC传统名: 4-(1-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}azetidin-3-yl)morpholine
• 别名: 4-(1-{[2-(benzylthio)pyrimidin-5-yl]methyl}azetidin-3-yl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5979408
• LogD (pH = 7.4): 2.5594156
• Log P: 2.6072168
• 摩尔折射率: 103.4265 cm^3
• 极化性: 40.070644 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.77
• LOG S: -1.45
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6