2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 652780
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)Cc2c(nc(nc2C)N)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1c1ccccc1)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C22H26N6O/c1-14-18(15(2)26-22(23)25-14)11-20(29)28-10-6-9-17(13-28)21-19(12-24-27-21)16-7-4-3-5-8-16/h3-5,7-8,12,17H,6,9-11,13H2,1-2H3,(H,24,27)(H2,23,25,26)
• InChIKey: WCNCXWVIQLQABB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• 别名: 4,6-dimethyl-5-{2-oxo-2-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.2357025
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3754733
• LogD (pH = 7.4): 1.5440477
• Log P: 1.5466963
• 摩尔折射率: 114.9398 cm^3
• 极化性: 43.926228 Å^3
• 极化表面积: 100.79 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: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -4.22
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 4