4-[4-(3-chlorophenyl)piperazin-1-yl]-6-ethyl-5-methylpyrimidin-2-amine

• ChemBase编号: 525270
• 分子式: C17H22ClN5
• 平均质量: 331.84308
• 单一同位素质量: 331.15637341
• SMILES: c1(nc(nc(c1C)CC)N)N1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C17H22ClN5/c1-3-15-12(2)16(21-17(19)20-15)23-9-7-22(8-10-23)14-6-4-5-13(18)11-14/h4-6,11H,3,7-10H2,1-2H3,(H2,19,20,21)
• InChIKey: VSSSYYQAYHADKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-chlorophenyl)piperazin-1-yl]-6-ethyl-5-methylpyrimidin-2-amine
• IUPAC传统名: 4-[4-(3-chlorophenyl)piperazin-1-yl]-6-ethyl-5-methylpyrimidin-2-amine
• 别名: 4-[4-(3-chlorophenyl)piperazin-1-yl]-6-ethyl-5-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.779793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.575658
• LogD (pH = 7.4): 3.8853793
• Log P: 4.2897086
• 摩尔折射率: 97.7238 cm^3
• 极化性: 35.421917 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.12
• LOG S: -5.04
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3