4-methyl-2-phenyl-5-(3-phenylpiperazine-1-carbonyl)pyrimidine

• ChemBase编号: 765298
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: C(=O)(c1c(nc(nc1)c1ccccc1)C)N1CC(NCC1)c1ccccc1
• Canonical SMILES: Cc1nc(ncc1C(=O)N1CCNC(C1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H22N4O/c1-16-19(14-24-21(25-16)18-10-6-3-7-11-18)22(27)26-13-12-23-20(15-26)17-8-4-2-5-9-17/h2-11,14,20,23H,12-13,15H2,1H3
• InChIKey: ATEQVXRHAJSTQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-phenyl-5-(3-phenylpiperazine-1-carbonyl)pyrimidine
• IUPAC传统名: 4-methyl-2-phenyl-5-(3-phenylpiperazine-1-carbonyl)pyrimidine
• 别名: 4-methyl-2-phenyl-5-[(3-phenylpiperazin-1-yl)carbonyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.344106
• LogD (pH = 7.4): 2.8371665
• Log P: 3.0535738
• 摩尔折射率: 116.6349 cm^3
• 极化性: 41.191776 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.03
• LOG S: -3.55
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3