6-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-amine

• ChemBase编号: 795285
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: N1(c2cc(ncn2)N)C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)c1ncnc(c1)N
• InChI: InChI=1S/C16H21N5/c1-12-3-5-14(6-4-12)20-7-8-21(13(2)10-20)16-9-15(17)18-11-19-16/h3-6,9,11,13H,7-8,10H2,1-2H3,(H2,17,18,19)
• InChIKey: KFEBZDZCDGCWGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-amine
• IUPAC传统名: 6-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-amine
• 别名: 6-[2-methyl-4-(4-methylphenyl)-1-piperazinyl]-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6724181
• LogD (pH = 7.4): 2.9876528
• Log P: 3.1860046
• 摩尔折射率: 88.4869 cm^3
• 极化性: 31.786474 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.51
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 2