4-methyl-6-(3-methylpiperazin-1-yl)-2-phenylpyrimidine

• ChemBase编号: 426571
• 分子式: C16H20N4
• 平均质量: 268.3568
• 单一同位素质量: 268.16879666
• SMILES: n1c(N2CC(NCC2)C)cc(nc1c1ccccc1)C
• Canonical SMILES: CC1NCCN(C1)c1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C16H20N4/c1-12-10-15(20-9-8-17-13(2)11-20)19-16(18-12)14-6-4-3-5-7-14/h3-7,10,13,17H,8-9,11H2,1-2H3
• InChIKey: BCCGWKVSHCGIQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-(3-methylpiperazin-1-yl)-2-phenylpyrimidine
• IUPAC传统名: 4-methyl-6-(3-methylpiperazin-1-yl)-2-phenylpyrimidine
• 别名: 4-methyl-6-(3-methylpiperazin-1-yl)-2-phenylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5101995
• LogD (pH = 7.4): 1.7694935
• Log P: 3.25745
• 摩尔折射率: 92.6412 cm^3
• 极化性: 31.746843 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: 2.48
• LOG S: -2.27
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 2