1-[2-({[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}amino)pyrimidin-4-yl]piperidin-3-ol

• ChemBase ID: 464097
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCc1cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)CNc1nccc(n1)N1CCCC(C1)O)C
• InChI: InChI=1S/C17H25N5O2/c1-12(2)8-13-9-15(24-21-13)10-19-17-18-6-5-16(20-17)22-7-3-4-14(23)11-22/h5-6,9,12,14,23H,3-4,7-8,10-11H2,1-2H3,(H,18,19,20)
• InChIKey: PNXUIFQDVIPWNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}amino)pyrimidin-4-yl]piperidin-3-ol
• IUPAC Traditional name: 1-[2-({[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}amino)pyrimidin-4-yl]piperidin-3-ol
• Synonyms: 1-(2-{[(3-isobutylisoxazol-5-yl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.828205
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0406235
• LogD (pH = 7.4): 2.104373
• Log P: 2.251777
• Molar Refractivity: 95.4078 cm^3
• Polarizability: 34.643467 Å^3
• Polar Surface Area: 87.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.3
• LOG S: -3.58
• Polar Surface Area: 87.31 Å^2
• Rotatable Bonds: 6