4-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-5-ethyl-6-methylpyrimidin-2-amine

• ChemBase编号: 662604
• 分子式: C18H24ClN5
• 平均质量: 345.86966
• 单一同位素质量: 345.17202347
• SMILES: c1(nc(nc(c1CC)C)N)N1CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCN(CC1)Cc1ccc(cc1)Cl)N
• InChI: InChI=1S/C18H24ClN5/c1-3-16-13(2)21-18(20)22-17(16)24-10-8-23(9-11-24)12-14-4-6-15(19)7-5-14/h4-7H,3,8-12H2,1-2H3,(H2,20,21,22)
• InChIKey: PCYCMUPRAMDFSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-5-ethyl-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-5-ethyl-6-methylpyrimidin-2-amine
• 别名: 4-[4-(4-chlorobenzyl)piperazin-1-yl]-5-ethyl-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.740057
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.90625226
• LogD (pH = 7.4): 3.3028738
• Log P: 3.8670945
• 摩尔折射率: 101.812 cm^3
• 极化性: 37.640312 Å^3
• 极化表面积: 58.28 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: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -3.77
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4