4-(2,4-dimethylpyrimidine-5-carbonyl)-1-(3-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 386201
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)c2c(nc(nc2)C)C)C(C(=O)N(c2cc(OC)ccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)N1CCN(C(C1=O)C)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C19H22N4O3/c1-12-17(11-20-14(3)21-12)19(25)22-8-9-23(18(24)13(22)2)15-6-5-7-16(10-15)26-4/h5-7,10-11,13H,8-9H2,1-4H3
• InChIKey: YREHJKZXBDRHFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dimethylpyrimidine-5-carbonyl)-1-(3-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-(2,4-dimethylpyrimidine-5-carbonyl)-1-(3-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-[(2,4-dimethylpyrimidin-5-yl)carbonyl]-1-(3-methoxyphenyl)-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 15.302602
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0139482
• LogD (pH = 7.4): 1.0141962
• Log P: 1.0141994
• 摩尔折射率: 97.2759 cm^3
• 极化性: 36.71968 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.97
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3