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

• ChemBase ID: 584637
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[4-(2-aminopyrimidin-4-yl)piperidine-1-carbonyl]phenyl}-2-methylbut-3-yn-2-ol
• IUPAC Traditional name: 4-{3-[4-(2-aminopyrimidin-4-yl)piperidine-1-carbonyl]phenyl}-2-methylbut-3-yn-2-ol
• Synonyms: 4-(3-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]carbonyl}phenyl)-2-methylbut-3-yn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.712081
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9993757
• LogD (pH = 7.4): 2.002269
• Log P: 2.0023062
• Molar Refractivity: 104.133 cm^3
• Polarizability: 39.30366 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.35
• LOG S: -3.01
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4