N-{1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}pyridine-3-carboxamide

• ChemBase编号: 694878
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(n(ncc1)C1CCN(c2ncc(cn2)CC)CC1)NC(=O)c1cnccc1
• Canonical SMILES: CCc1cnc(nc1)N1CCC(CC1)n1nccc1NC(=O)c1cccnc1
• InChI: InChI=1S/C20H23N7O/c1-2-15-12-22-20(23-13-15)26-10-6-17(7-11-26)27-18(5-9-24-27)25-19(28)16-4-3-8-21-14-16/h3-5,8-9,12-14,17H,2,6-7,10-11H2,1H3,(H,25,28)
• InChIKey: CWIJMPREOMOZDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrazol-3-yl}pyridine-3-carboxamide
• 别名: N-{1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.002332
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.99052
• LogD (pH = 7.4): 1.9957335
• Log P: 1.9958013
• 摩尔折射率: 119.7934 cm^3
• 极化性: 39.81178 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.25
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5