N-{1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

• ChemBase编号: 837665
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(n(ncc1)C1CCN(c2nc(ncc2CC)C)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)C
• InChI: InChI=1S/C20H30N6O/c1-6-15-13-21-14(2)23-18(15)25-11-8-16(9-12-25)26-17(7-10-22-26)24-19(27)20(3,4)5/h7,10,13,16H,6,8-9,11-12H2,1-5H3,(H,24,27)
• InChIKey: KSGKUHMWEDUKPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]pyrazol-3-yl}-2,2-dimethylpropanamide
• 别名: N-{1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.3784485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.898381
• LogD (pH = 7.4): 3.53502
• Log P: 3.5549326
• 摩尔折射率: 119.9741 cm^3
• 极化性: 40.258713 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 2.49
• LOG S: -4.03
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5