5-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 852687
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c1(c([nH]nc1)C1CCN(Cc2cnc(nc2)NC(C)C)CC1)c1ccccc1
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCC(CC1)c1[nH]ncc1c1ccccc1)C
• InChI: InChI=1S/C22H28N6/c1-16(2)26-22-23-12-17(13-24-22)15-28-10-8-19(9-11-28)21-20(14-25-27-21)18-6-4-3-5-7-18/h3-7,12-14,16,19H,8-11,15H2,1-2H3,(H,25,27)(H,23,24,26)
• InChIKey: JKXYURQWPLXFHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: N-isopropyl-5-{[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}pyrimidin-2-amine
• 别名: N-isopropyl-5-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.419772
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4078175
• LogD (pH = 7.4): 2.1805894
• Log P: 2.9807253
• 摩尔折射率: 116.1359 cm^3
• 极化性: 44.354584 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -3.3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6