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

• ChemBase编号: 404659
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)Cc2c(nc(nc2C)N)C)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]ncc1c1ccccc1)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C22H26N6O/c1-14-18(15(2)26-22(23)25-14)12-20(29)28-10-8-17(9-11-28)21-19(13-24-27-21)16-6-4-3-5-7-16/h3-7,13,17H,8-12H2,1-2H3,(H,24,27)(H2,23,25,26)
• InChIKey: SMQLORWPDOXVFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.288622
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.333916
• LogD (pH = 7.4): 1.502491
• Log P: 1.5051396
• 摩尔折射率: 115.0386 cm^3
• 极化性: 43.92632 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: 2.52
• LOG S: -4.2
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 4