5-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}-N-propylpyrimidin-2-amine

• ChemBase编号: 376093
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1c(N2CCN(Cc3cnc(nc3)NCCC)CC2)nccc1OC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCN(CC1)c1nccc(n1)OC
• InChI: InChI=1S/C17H25N7O/c1-3-5-18-16-20-11-14(12-21-16)13-23-7-9-24(10-8-23)17-19-6-4-15(22-17)25-2/h4,6,11-12H,3,5,7-10,13H2,1-2H3,(H,18,20,21)
• InChIKey: RQAKOYHWOCFGPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC传统名: 5-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}-N-propylpyrimidin-2-amine
• 别名: 5-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}-N-propylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.871958
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.0198364
• LogD (pH = 7.4): 1.9130679
• Log P: 1.9523284
• 摩尔折射率: 100.613 cm^3
• 极化性: 36.681267 Å^3
• 极化表面积: 79.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.73
• 极化表面积: 79.3 Å^2
• 可自由旋转的化学键: 7