5-methyl-4-(4-methyl-2-phenylpyrimidine-5-carbonyl)-1-phenylpiperazin-2-one

• ChemBase编号: 730250
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: N1(C(=O)c2c(nc(nc2)c2ccccc2)C)CC(=O)N(CC1C)c1ccccc1
• Canonical SMILES: CC1CN(c2ccccc2)C(=O)CN1C(=O)c1cnc(nc1C)c1ccccc1
• InChI: InChI=1S/C23H22N4O2/c1-16-14-27(19-11-7-4-8-12-19)21(28)15-26(16)23(29)20-13-24-22(25-17(20)2)18-9-5-3-6-10-18/h3-13,16H,14-15H2,1-2H3
• InChIKey: VHEOGRKKJMMSCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(4-methyl-2-phenylpyrimidine-5-carbonyl)-1-phenylpiperazin-2-one
• IUPAC传统名: 5-methyl-4-(4-methyl-2-phenylpyrimidine-5-carbonyl)-1-phenylpiperazin-2-one
• 别名: 5-methyl-4-[(4-methyl-2-phenyl-5-pyrimidinyl)carbonyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.280119
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9395828
• LogD (pH = 7.4): 2.9396212
• Log P: 2.9396217
• 摩尔折射率: 121.5243 cm^3
• 极化性: 42.684647 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.9
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3