1-(3,5-dimethylphenyl)-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-one

• ChemBase编号: 536092
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: N1(C(=O)CN(Cc2cnc(nc2)SC)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: CSc1ncc(cn1)CN1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C18H22N4OS/c1-13-6-14(2)8-16(7-13)22-5-4-21(12-17(22)23)11-15-9-19-18(24-3)20-10-15/h6-10H,4-5,11-12H2,1-3H3
• InChIKey: LXFXPAPDAXVTKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-{[2-(methylthio)-5-pyrimidinyl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.532238
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8622339
• LogD (pH = 7.4): 2.928885
• Log P: 2.9298046
• 摩尔折射率: 99.5611 cm^3
• 极化性: 37.776775 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.69
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4