3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[3-(phenylamino)piperidin-1-yl]propan-1-one

• ChemBase编号: 742137
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N1CC(Nc2ccccc2)CCC1)C)O
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccccc1)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C20H26N4O2/c1-14-18(15(2)22-20(26)21-14)10-11-19(25)24-12-6-9-17(13-24)23-16-7-4-3-5-8-16/h3-5,7-8,17,23H,6,9-13H2,1-2H3,(H,21,22,26)
• InChIKey: OJAWSTLELZLWMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[3-(phenylamino)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[3-(phenylamino)piperidin-1-yl]propan-1-one
• 别名: 5-[3-(3-anilino-1-piperidinyl)-3-oxopropyl]-4,6-dimethyl-2-pyrimidinol

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1016436
• LogD (pH = 7.4): 2.1498356
• Log P: 2.1504865
• 摩尔折射率: 102.8504 cm^3
• 极化性: 38.6267 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.27
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5