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

• ChemBase编号: 608945
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1([nH]c(=O)cc(n1)C)c1ccc(CN2CCN(c3cc(OC)ccc3)CC2)cc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)Cc1ccc(cc1)c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C23H26N4O2/c1-17-14-22(28)25-23(24-17)19-8-6-18(7-9-19)16-26-10-12-27(13-11-26)20-4-3-5-21(15-20)29-2/h3-9,14-15H,10-13,16H2,1-2H3,(H,24,25,28)
• InChIKey: WDZCPCMOGJLSNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.09667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.78895324
• LogD (pH = 7.4): 2.5128207
• Log P: 2.8245733
• 摩尔折射率: 117.3938 cm^3
• 极化性: 43.743767 Å^3
• 极化表面积: 57.17 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: 1
• Log P: 2.5
• LOG S: -4.18
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5