3-methyl-N-{1-[1-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide

• ChemBase编号: 431280
• 分子式: C26H30N6O
• 平均质量: 442.556
• 单一同位素质量: 442.24810961
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(C#Cc2cncnc2)cc1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)C#Cc1cncnc1)C
• InChI: InChI=1S/C26H30N6O/c1-20(2)15-26(33)30-25-9-12-29-32(25)24-10-13-31(14-11-24)18-22-6-3-21(4-7-22)5-8-23-16-27-19-28-17-23/h3-4,6-7,9,12,16-17,19-20,24H,10-11,13-15,18H2,1-2H3,(H,30,33)
• InChIKey: UPNLKNLKRSDWBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{1-[1-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide
• IUPAC传统名: 3-methyl-N-{2-[1-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-4-yl]pyrazol-3-yl}butanamide
• 别名: 3-methyl-N-(1-{1-[4-(5-pyrimidinylethynyl)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.519821
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2723756
• LogD (pH = 7.4): 2.0309038
• Log P: 3.109069
• 摩尔折射率: 137.4188 cm^3
• 极化性: 49.274162 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.37
• LOG S: -6.36
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7