5,6-dimethyl-2-{3-[(4-phenylpiperazin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 636666
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1cc(CN2CCN(CC2)c2ccccc2)ccc1
• Canonical SMILES: Cc1nc([nH]c(=O)c1C)c1cccc(c1)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-17-18(2)24-22(25-23(17)28)20-8-6-7-19(15-20)16-26-11-13-27(14-12-26)21-9-4-3-5-10-21/h3-10,15H,11-14,16H2,1-2H3,(H,24,25,28)
• InChIKey: DSXGXADCLMVQKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-{3-[(4-phenylpiperazin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5,6-dimethyl-2-{3-[(4-phenylpiperazin-1-yl)methyl]phenyl}-3H-pyrimidin-4-one
• 别名: 5,6-dimethyl-2-{3-[(4-phenylpiperazin-1-yl)methyl]phenyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.049978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3709385
• LogD (pH = 7.4): 3.0869088
• Log P: 3.386074
• 摩尔折射率: 115.2877 cm^3
• 极化性: 43.082924 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.43
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4