5-methyl-1-(2-methylphenyl)-4-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperazin-2-one

• ChemBase编号: 682144
• 分子式: C21H22N4OS
• 平均质量: 378.49058
• 单一同位素质量: 378.15143234
• SMILES: N1(C(=O)CN(C(C1)C)Cc1cnc(c2sccc2)nc1)c1c(C)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1Cc1cnc(nc1)c1cccs1)c1ccccc1C
• InChI: InChI=1S/C21H22N4OS/c1-15-6-3-4-7-18(15)25-12-16(2)24(14-20(25)26)13-17-10-22-21(23-11-17)19-8-5-9-27-19/h3-11,16H,12-14H2,1-2H3
• InChIKey: DOPZWWUJIXJWHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(2-methylphenyl)-4-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 5-methyl-1-(2-methylphenyl)-4-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperazin-2-one
• 别名: 5-methyl-1-(2-methylphenyl)-4-{[2-(2-thienyl)-5-pyrimidinyl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.5217
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1966176
• LogD (pH = 7.4): 3.5543246
• Log P: 3.561466
• 摩尔折射率: 118.5348 cm^3
• 极化性: 41.8864 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: 3.28
• LOG S: -4.76
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4