4,5-dimethyl-6-(3-phenylpiperazin-1-yl)pyrimidine

• ChemBase编号: 430542
• 分子式: C16H20N4
• 平均质量: 268.3568
• 单一同位素质量: 268.16879666
• SMILES: c1(N2CC(NCC2)c2ccccc2)c(c(ncn1)C)C
• Canonical SMILES: Cc1ncnc(c1C)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C16H20N4/c1-12-13(2)18-11-19-16(12)20-9-8-17-15(10-20)14-6-4-3-5-7-14/h3-7,11,15,17H,8-10H2,1-2H3
• InChIKey: PUWWNTKGLAYXGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-(3-phenylpiperazin-1-yl)pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-(3-phenylpiperazin-1-yl)pyrimidine
• 别名: 4,5-dimethyl-6-(3-phenylpiperazin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5824099
• LogD (pH = 7.4): 1.51919
• Log P: 2.6453402
• 摩尔折射率: 82.1353 cm^3
• 极化性: 30.968403 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.05
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 2