1-[4-(4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)phenyl]ethan-1-one

• ChemBase编号: 675488
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: N1(c2ccc(C(=O)C)cc2)CCN(Cc2cnc(nc2)SC)CC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C18H22N4OS/c1-14(23)16-3-5-17(6-4-16)22-9-7-21(8-10-22)13-15-11-19-18(24-2)20-12-15/h3-6,11-12H,7-10,13H2,1-2H3
• InChIKey: DRWCIIJJSBEUNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)phenyl]ethanone
• 别名: 1-[4-(4-{[2-(methylthio)pyrimidin-5-yl]methyl}piperazin-1-yl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.563435
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1613576
• LogD (pH = 7.4): 2.5847778
• Log P: 2.5940228
• 摩尔折射率: 100.9213 cm^3
• 极化性: 37.926014 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.29
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5