4-ethyl-5-methyl-6-[4-(pyrazin-2-yl)piperazin-1-yl]pyrimidin-2-amine

• ChemBase编号: 719168
• 分子式: C15H21N7
• 平均质量: 299.37414
• 单一同位素质量: 299.18584371
• SMILES: c1(nc(nc(c1C)CC)N)N1CCN(c2nccnc2)CC1
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C15H21N7/c1-3-12-11(2)14(20-15(16)19-12)22-8-6-21(7-9-22)13-10-17-4-5-18-13/h4-5,10H,3,6-9H2,1-2H3,(H2,16,19,20)
• InChIKey: YGHNMMVALOJELW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methyl-6-[4-(pyrazin-2-yl)piperazin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-5-methyl-6-[4-(pyrazin-2-yl)piperazin-1-yl]pyrimidin-2-amine
• 别名: 4-ethyl-5-methyl-6-(4-pyrazin-2-ylpiperazin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.779789
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.1306528
• LogD (pH = 7.4): 1.4404562
• Log P: 1.8447767
• 摩尔折射率: 88.9187 cm^3
• 极化性: 31.773169 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.23
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 3