N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-ethyl-5-methylpyrimidin-2-amine

• ChemBase编号: 629274
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: n1c(nc(c(c1)C)CC)NCCN1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CCc1nc(NCCN2CCN(CC2)Cc2ccccc2)ncc1C
• InChI: InChI=1S/C20H29N5/c1-3-19-17(2)15-22-20(23-19)21-9-10-24-11-13-25(14-12-24)16-18-7-5-4-6-8-18/h4-8,15H,3,9-14,16H2,1-2H3,(H,21,22,23)
• InChIKey: WRWUUQCTNZEFPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-ethyl-5-methylpyrimidin-2-amine
• IUPAC传统名: N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-ethyl-5-methylpyrimidin-2-amine
• 别名: N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-ethyl-5-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.06388
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45861387
• LogD (pH = 7.4): 2.23468
• Log P: 3.1368642
• 摩尔折射率: 105.8035 cm^3
• 极化性: 39.876183 Å^3
• 极化表面积: 44.29 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.23
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 7