N-(1-{1-[(6-acetamidoquinolin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide

• ChemBase编号: 518859
• 分子式: C25H32N6O2
• 平均质量: 448.56058
• 单一同位素质量: 448.25867429
• SMILES: c1(n(ncc1)C1CCN(Cc2nc3c(cc(NC(=O)C)cc3)cc2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc2c(n1)ccc(c2)NC(=O)C)C
• InChI: InChI=1S/C25H32N6O2/c1-17(2)14-25(33)29-24-8-11-26-31(24)22-9-12-30(13-10-22)16-21-5-4-19-15-20(27-18(3)32)6-7-23(19)28-21/h4-8,11,15,17,22H,9-10,12-14,16H2,1-3H3,(H,27,32)(H,29,33)
• InChIKey: UWGQQBKEWLZDOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(6-acetamidoquinolin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide
• IUPAC传统名: N-(2-{1-[(6-acetamidoquinolin-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-3-methylbutanamide
• 别名: N-[1-(1-{[6-(acetylamino)-2-quinolinyl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 13.45495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2873543
• LogD (pH = 7.4): 1.9667817
• Log P: 2.388347
• 摩尔折射率: 141.18 cm^3
• 极化性: 50.39461 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.51
• LOG S: -6.04
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6