2,2-dimethyl-N-{1-[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide

• ChemBase编号: 462491
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(n(ncc1)C1CCN(c2nc(ncc2CCC)C)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)C
• InChI: InChI=1S/C21H32N6O/c1-6-7-16-14-22-15(2)24-19(16)26-12-9-17(10-13-26)27-18(8-11-23-27)25-20(28)21(3,4)5/h8,11,14,17H,6-7,9-10,12-13H2,1-5H3,(H,25,28)
• InChIKey: IQVCUTSTZQMNDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-{1-[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide
• IUPAC传统名: 2,2-dimethyl-N-{2-[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]pyrazol-3-yl}propanamide
• 别名: 2,2-dimethyl-N-{1-[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide

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): 3.3260267
• LogD (pH = 7.4): 3.9556446
• Log P: 3.9751718
• 摩尔折射率: 124.5751 cm^3
• 极化性: 42.09782 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.58
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6