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

• ChemBase编号: 705623
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(n(ncc1)C1CCN(c2nc(ncc2)C)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)c1ccnc(n1)C)C
• InChI: InChI=1S/C18H26N6O/c1-13(2)12-18(25)22-17-5-9-20-24(17)15-6-10-23(11-7-15)16-4-8-19-14(3)21-16/h4-5,8-9,13,15H,6-7,10-12H2,1-3H3,(H,22,25)
• InChIKey: NBXQBOYWZNRMLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{1-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide
• IUPAC传统名: 3-methyl-N-{2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]pyrazol-3-yl}butanamide
• 别名: 3-methyl-N-{1-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide

理论计算性质

JChem

• Acid pKa: 13.5198145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3924149
• LogD (pH = 7.4): 2.2020903
• Log P: 2.2364807
• 摩尔折射率: 110.406 cm^3
• 极化性: 36.65802 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: 1.68
• LOG S: -3.13
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5