3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-(4-methyl-3-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 616302
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(CC(N(CC1)C)c1ccccc1)C(=O)CCc1c(nc(nc1C)O)C
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C20H26N4O2/c1-14-17(15(2)22-20(26)21-14)9-10-19(25)24-12-11-23(3)18(13-24)16-7-5-4-6-8-16/h4-8,18H,9-13H2,1-3H3,(H,21,22,26)
• InChIKey: JJOCJFSSDIIKEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-(4-methyl-3-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-(4-methyl-3-phenylpiperazin-1-yl)propan-1-one
• 别名: 4,6-dimethyl-5-[3-(4-methyl-3-phenylpiperazin-1-yl)-3-oxopropyl]pyrimidin-2-ol

理论计算性质

JChem

• Acid pKa: 13.365725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4213078
• LogD (pH = 7.4): 1.8601184
• Log P: 2.0417826
• 摩尔折射率: 101.6893 cm^3
• 极化性: 39.006584 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.16
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4