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

• ChemBase编号: 768611
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)CN(C(=O)Cc2c(nc(nc2C)N)C)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C19H23N5O2/c1-12-4-6-15(7-5-12)24-9-8-23(11-18(24)26)17(25)10-16-13(2)21-19(20)22-14(16)3/h4-7H,8-11H2,1-3H3,(H2,20,21,22)
• InChIKey: UYTFBKLUZWNOGG-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)piperazin-2-one
• IUPAC传统名: 4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.296411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38758472
• LogD (pH = 7.4): 0.55609363
• Log P: 0.5587414
• 摩尔折射率: 100.0249 cm^3
• 极化性: 37.301613 Å^3
• 极化表面积: 92.42 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: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.77
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 3