5-{[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 596159
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: n1c(N2CCN(Cc3cnc(nc3)N)CC2)cc(nc1OC)OC
• Canonical SMILES: COc1nc(OC)nc(c1)N1CCN(CC1)Cc1cnc(nc1)N
• InChI: InChI=1S/C15H21N7O2/c1-23-13-7-12(19-15(20-13)24-2)22-5-3-21(4-6-22)10-11-8-17-14(16)18-9-11/h7-9H,3-6,10H2,1-2H3,(H2,16,17,18)
• InChIKey: OAPSWGXDWBXGGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-{[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]methyl}pyrimidin-2-amine
• 别名: 5-{[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.580513
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 0.2869655
• LogD (pH = 7.4): 1.169667
• Log P: 1.2080803
• 摩尔折射率: 92.6237 cm^3
• 极化性: 33.717453 Å^3
• 极化表面积: 102.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.48
• 极化表面积: 102.52 Å^2
• 可自由旋转的化学键: 5