6-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine

• ChemBase编号: 753155
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: N1(C(CN(c2cc(ncn2)N)CC1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)c1ncnc(c1)N
• InChI: InChI=1S/C17H23N5O/c1-17(2)11-21(16-10-15(18)19-12-20-16)8-9-22(17)13-4-6-14(23-3)7-5-13/h4-7,10,12H,8-9,11H2,1-3H3,(H2,18,19,20)
• InChIKey: GACKAJSUZRXGHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine
• IUPAC传统名: 6-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine
• 别名: 6-[4-(4-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2675163
• LogD (pH = 7.4): 2.5888622
• Log P: 2.7954886
• 摩尔折射率: 94.5471 cm^3
• 极化性: 34.38043 Å^3
• 极化表面积: 67.51 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: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.64
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 3