4-{3-[4-(2-aminopyrimidin-4-yl)piperidine-1-carbonyl]phenyl}-2-methylbut-3-yn-2-ol

• ChemBase编号: 584637
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C(=O)(N1CCC(c2nc(ncc2)N)CC1)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)C(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C21H24N4O2/c1-21(2,27)10-6-15-4-3-5-17(14-15)19(26)25-12-8-16(9-13-25)18-7-11-23-20(22)24-18/h3-5,7,11,14,16,27H,8-9,12-13H2,1-2H3,(H2,22,23,24)
• InChIKey: VKDDPETWPXTQHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(2-aminopyrimidin-4-yl)piperidine-1-carbonyl]phenyl}-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-{3-[4-(2-aminopyrimidin-4-yl)piperidine-1-carbonyl]phenyl}-2-methylbut-3-yn-2-ol
• 别名: 4-(3-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]carbonyl}phenyl)-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.712081
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9993757
• LogD (pH = 7.4): 2.002269
• Log P: 2.0023062
• 摩尔折射率: 104.133 cm^3
• 极化性: 39.30366 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -3.01
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4