1-{4-methyl-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]pyrimidin-5-yl}ethan-1-one

• ChemBase编号: 364083
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c1(nc(c(cn1)C(=O)C)C)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: CC(=O)c1cnc(nc1C)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C16H24N4OS/c1-12-15(13(2)21)11-17-16(18-12)20-5-3-14(4-6-20)19-7-9-22-10-8-19/h11,14H,3-10H2,1-2H3
• InChIKey: ZSXOGCSVJFHENH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-methyl-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]pyrimidin-5-yl}ethan-1-one
• IUPAC传统名: 1-{4-methyl-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]pyrimidin-5-yl}ethanone
• 别名: 1-[4-methyl-2-(4-thiomorpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]ethanone

理论计算性质

JChem

• Acid pKa: 15.755789
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3522183
• LogD (pH = 7.4): 0.37652075
• Log P: 0.91354793
• 摩尔折射率: 92.9024 cm^3
• 极化性: 34.887875 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.37
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3