5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-2-phenylpyrimidine

• ChemBase编号: 766756
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: N1(C(=O)c2cnc(nc2)c2ccccc2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1cnc(nc1)c1ccccc1)c1ccccc1C
• InChI: InChI=1S/C23H24N4O/c1-17-8-6-7-11-21(17)26-12-13-27(18(2)16-26)23(28)20-14-24-22(25-15-20)19-9-4-3-5-10-19/h3-11,14-15,18H,12-13,16H2,1-2H3
• InChIKey: BLHBYZPVLXMMMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-2-phenylpyrimidine
• IUPAC传统名: 5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-2-phenylpyrimidine
• 别名: 5-{[2-methyl-4-(2-methylphenyl)-1-piperazinyl]carbonyl}-2-phenylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3723536
• LogD (pH = 7.4): 4.3807087
• Log P: 4.380816
• 摩尔折射率: 123.0138 cm^3
• 极化性: 42.64607 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.21
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3