2-[(phenylsulfanyl)methyl]-6-(piperidin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 359092
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c1(nc([nH]c(=O)c1)CSc1ccccc1)C1CNCCC1
• Canonical SMILES: O=c1cc(nc([nH]1)CSc1ccccc1)C1CCCNC1
• InChI: InChI=1S/C16H19N3OS/c20-16-9-14(12-5-4-8-17-10-12)18-15(19-16)11-21-13-6-2-1-3-7-13/h1-3,6-7,9,12,17H,4-5,8,10-11H2,(H,18,19,20)
• InChIKey: QDKFJSMIMVKGLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(phenylsulfanyl)methyl]-6-(piperidin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[(phenylsulfanyl)methyl]-6-(piperidin-3-yl)-3H-pyrimidin-4-one
• 别名: 2-[(phenylthio)methyl]-6-piperidin-3-ylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.04258
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7253952
• LogD (pH = 7.4): -0.8088422
• Log P: 0.6597095
• 摩尔折射率: 87.7012 cm^3
• 极化性: 33.55291 Å^3
• 极化表面积: 53.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.41
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4