4,6-dimethyl-2-[3-methyl-4-(propan-2-yl)piperazin-1-yl]pyrimidine

• ChemBase编号: 478903
• 分子式: C14H24N4
• 平均质量: 248.36716
• 单一同位素质量: 248.20009679
• SMILES: c1(N2CC(N(CC2)C(C)C)C)nc(cc(n1)C)C
• Canonical SMILES: CC(N1CCN(CC1C)c1nc(C)cc(n1)C)C
• InChI: InChI=1S/C14H24N4/c1-10(2)18-7-6-17(9-13(18)5)14-15-11(3)8-12(4)16-14/h8,10,13H,6-7,9H2,1-5H3
• InChIKey: PTCRTQFPGHSARO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-[3-methyl-4-(propan-2-yl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 2-(4-isopropyl-3-methylpiperazin-1-yl)-4,6-dimethylpyrimidine
• 别名: 2-(4-isopropyl-3-methylpiperazin-1-yl)-4,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.42004246
• LogD (pH = 7.4): 1.3589189
• Log P: 2.1363833
• 摩尔折射率: 75.9162 cm^3
• 极化性: 28.73716 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 2.17
• LOG S: -1.86
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2