2,5-dimethyl-4-(4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 393645
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: c1(nc(ncc1C)C)N1CCN(Cc2cnc(nc2)c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CCN(CC1)c1nc(C)ncc1C
• InChI: InChI=1S/C22H26N6/c1-16-5-4-6-20(11-16)21-24-13-19(14-25-21)15-27-7-9-28(10-8-27)22-17(2)12-23-18(3)26-22/h4-6,11-14H,7-10,15H2,1-3H3
• InChIKey: QPBOKPHJAJQFIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-4-(4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2,5-dimethyl-4-(4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 2,5-dimethyl-4-(4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4088686
• LogD (pH = 7.4): 4.240797
• Log P: 4.366108
• 摩尔折射率: 124.9093 cm^3
• 极化性: 43.067078 Å^3
• 极化表面积: 58.04 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: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.27
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4