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

• ChemBase编号: 559644
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(n(ncc1)C1CCN(c2nc(ncc2CC)C)CC1)NC(=O)C1CCCC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)n1nccc1NC(=O)C1CCCC1)C
• InChI: InChI=1S/C21H30N6O/c1-3-16-14-22-15(2)24-20(16)26-12-9-18(10-13-26)27-19(8-11-23-27)25-21(28)17-6-4-5-7-17/h8,11,14,17-18H,3-7,9-10,12-13H2,1-2H3,(H,25,28)
• InChIKey: SALAUXXIULOBKO-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}cyclopentanecarboxamide
• IUPAC传统名: N-{2-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]pyrazol-3-yl}cyclopentanecarboxamide
• 别名: N-{1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6836662
• LogD (pH = 7.4): 3.315219
• Log P: 3.3350625
• 摩尔折射率: 122.8729 cm^3
• 极化性: 41.37327 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: 2.76
• LOG S: -4.35
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5