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

• ChemBase编号: 316964
• 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)CC(=O)N(CC1C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CC(C)N(CC1=O)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C19H22N4O3/c1-12-10-23(15-6-5-7-16(8-15)26-4)18(24)11-22(12)19(25)17-9-20-14(3)21-13(17)2/h5-9,12H,10-11H2,1-4H3
• InChIKey: FXMDCCQIYHMXEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.275169
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.89994663
• LogD (pH = 7.4): 0.9001948
• Log P: 0.90019804
• 摩尔折射率: 97.2008 cm^3
• 极化性: 36.719696 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: 0.46
• LOG S: -2.18
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3