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

• ChemBase编号: 411454
• 分子式: C14H19N7
• 平均质量: 285.34756
• 单一同位素质量: 285.17019364
• SMILES: n1c(N2CCN(c3nccnc3)CC2)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)c1cnccn1)N
• InChI: InChI=1S/C14H19N7/c1-2-11-9-18-14(15)19-13(11)21-7-5-20(6-8-21)12-10-16-3-4-17-12/h3-4,9-10H,2,5-8H2,1H3,(H2,15,18,19)
• InChIKey: ATQBKJIZOFAMLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.3101543
• Log P: 1.4574394
• 摩尔折射率: 84.3013 cm^3
• 极化性: 30.012556 Å^3
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 17.559334
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.2463378

Provided by Chembridge

• Log P: 1.21
• LOG S: -2.66
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1