N-{1-[1-(3-cyano-4,6-dimethylpyridin-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

• ChemBase编号: 597454
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(n(ncc1)C1CCN(c2c(c(cc(n2)C)C)C#N)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)C
• InChI: InChI=1S/C21H28N6O/c1-14-12-15(2)24-19(17(14)13-22)26-10-7-16(8-11-26)27-18(6-9-23-27)25-20(28)21(3,4)5/h6,9,12,16H,7-8,10-11H2,1-5H3,(H,25,28)
• InChIKey: GTOIQHXTJTUBCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-cyano-4,6-dimethylpyridin-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-[1-(3-cyano-4,6-dimethylpyridin-2-yl)piperidin-4-yl]pyrazol-3-yl}-2,2-dimethylpropanamide
• 别名: N-{1-[1-(3-cyano-4,6-dimethylpyridin-2-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): 3.2771637
• LogD (pH = 7.4): 3.3226302
• Log P: 3.323243
• 摩尔折射率: 122.2406 cm^3
• 极化性: 41.144512 Å^3
• 极化表面积: 86.84 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: 1
• Log P: 2.95
• LOG S: -4.76
• 极化表面积: 86.84 Å^2
• 可自由旋转的化学键: 4