4-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}morpholine-2-carboxamide

• ChemBase编号: 381934
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: C1(C(=O)N)CN(Cc2cnc(nc2)SCc2ccccc2)CCO1
• Canonical SMILES: NC(=O)C1OCCN(C1)Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C17H20N4O2S/c18-16(22)15-11-21(6-7-23-15)10-14-8-19-17(20-9-14)24-12-13-4-2-1-3-5-13/h1-5,8-9,15H,6-7,10-12H2,(H2,18,22)
• InChIKey: UVQAQTVDIHYHMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.841057
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3291742
• LogD (pH = 7.4): 1.578999
• Log P: 1.583327
• 摩尔折射率: 95.3583 cm^3
• 极化性: 36.798256 Å^3
• 极化表面积: 81.34 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: 1
• Log P: 0.56
• LOG S: -2.19
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 6