4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 389277
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(c2nc(nc(c2)CCN)C)C(C(=O)N(CC1)Cc1ccc(cc1)C)C
• Canonical SMILES: NCCc1nc(C)nc(c1)N1CCN(C(=O)C1C)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H27N5O/c1-14-4-6-17(7-5-14)13-24-10-11-25(15(2)20(24)26)19-12-18(8-9-21)22-16(3)23-19/h4-7,12,15H,8-11,13,21H2,1-3H3
• InChIKey: UGEZOFFKIRACCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-3-methyl-1-(4-methylbenzyl)piperazin-2-one

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.58
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.6669201
• LogD (pH = 7.4): 0.50737494
• Log P: 2.6455755
• 摩尔折射率: 104.6183 cm^3
• 极化性: 39.45378 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.644266
• 质子受体: 5