4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 388271
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)Cc2c(nc(nc2C)N)C)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C20H25N5O2/c1-13-4-6-16(7-5-13)11-24-8-9-25(12-19(24)27)18(26)10-17-14(2)22-20(21)23-15(17)3/h4-7H,8-12H2,1-3H3,(H2,21,22,23)
• InChIKey: HJBNAQXCJPFURF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-1-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 16.97163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4540994
• LogD (pH = 7.4): 0.6226083
• Log P: 0.62525606
• 摩尔折射率: 104.8599 cm^3
• 极化性: 39.149166 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.84
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4