5-ethyl-4-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-2-amine

• ChemBase编号: 428478
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: n1c(N2CCN(c3ccc(cc3)C)CC2)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)c1ccc(cc1)C)N
• InChI: InChI=1S/C17H23N5/c1-3-14-12-19-17(18)20-16(14)22-10-8-21(9-11-22)15-6-4-13(2)5-7-15/h4-7,12H,3,8-11H2,1-2H3,(H2,18,19,20)
• InChIKey: SHTOMZHBTGKIQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-4-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-2-amine
• 别名: 5-ethyl-4-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.559336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.595794
• LogD (pH = 7.4): 3.664387
• Log P: 3.811748
• 摩尔折射率: 93.3428 cm^3
• 极化性: 33.555412 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: 3.16
• LOG S: -4.24
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3