6-methyl-2-(3-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 748854
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1([nH]c(=O)cc(n1)C)c1cc(CN2[C@H](CN(CC2)C)c2ccccc2)ccc1
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)Cc1cccc(c1)c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C23H26N4O/c1-17-13-22(28)25-23(24-17)20-10-6-7-18(14-20)15-27-12-11-26(2)16-21(27)19-8-4-3-5-9-19/h3-10,13-14,21H,11-12,15-16H2,1-2H3,(H,24,25,28)/t21-/m1/s1
• InChIKey: FSFUCNIAHMPSRO-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(3-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-(3-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-methyl-2-(3-{[(2S)-4-methyl-2-phenyl-1-piperazinyl]methyl}phenyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.134718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43472868
• LogD (pH = 7.4): 2.2009566
• Log P: 2.8240502
• 摩尔折射率: 114.7149 cm^3
• 极化性: 43.474705 Å^3
• 极化表面积: 47.94 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: 1
• Log P: 3.31
• LOG S: -4.76
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4