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

• ChemBase编号: 453288
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: n1c(N2CCN(c3nc(ccn3)OC)CC2)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)c1nccc(n1)OC)N
• InChI: InChI=1S/C15H21N7O/c1-3-11-10-18-14(16)20-13(11)21-6-8-22(9-7-21)15-17-5-4-12(19-15)23-2/h4-5,10H,3,6-9H2,1-2H3,(H2,16,18,20)
• InChIKey: IUQPDFGWKGUUSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.559332
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.2320296
• LogD (pH = 7.4): 2.3424776
• Log P: 2.4903886
• 摩尔折射率: 91.6886 cm^3
• 极化性: 32.5551 Å^3
• 极化表面积: 93.29 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: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.34
• 极化表面积: 93.29 Å^2
• 可自由旋转的化学键: 4