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

• ChemBase编号: 527759
• 分子式: C21H25N7O
• 平均质量: 391.4695
• 单一同位素质量: 391.21205846
• SMILES: c1(n(ncc1)C1CCN(c2nc(ncc2CC)C)CC1)NC(=O)c1cnccc1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)n1nccc1NC(=O)c1cccnc1)C
• InChI: InChI=1S/C21H25N7O/c1-3-16-14-23-15(2)25-20(16)27-11-7-18(8-12-27)28-19(6-10-24-28)26-21(29)17-5-4-9-22-13-17/h4-6,9-10,13-14,18H,3,7-8,11-12H2,1-2H3,(H,26,29)
• InChIKey: DCNZXBHANDNWSN-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}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]pyrazol-3-yl}pyridine-3-carboxamide
• 别名: N-{1-[1-(5-ethyl-2-methylpyrimidin-4-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): 1.6217446
• LogD (pH = 7.4): 2.2553797
• Log P: 2.2752492
• 摩尔折射率: 124.7853 cm^3
• 极化性: 41.570652 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: 1.91
• LOG S: -3.69
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5