3-(4-chlorophenyl)-2-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)propan-1-ol

• ChemBase ID: 836522
• Molecular Formular: C16H17ClN4O2
• Molecular Mass: 332.78478
• Monoisotopic Mass: 332.10400348
• SMILES: c12c(nc(nc1NC(Cc1ccc(Cl)cc1)CO)C)oc(n2)C
• Canonical SMILES: OCC(Nc1nc(C)nc2c1nc(o2)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C16H17ClN4O2/c1-9-18-15(14-16(19-9)23-10(2)20-14)21-13(8-22)7-11-3-5-12(17)6-4-11/h3-6,13,22H,7-8H2,1-2H3,(H,18,19,21)
• InChIKey: LPMCPBLXVXHROL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)propan-1-ol
• IUPAC Traditional name: 3-(4-chlorophenyl)-2-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)propan-1-ol
• Synonyms: 3-(4-chlorophenyl)-2-[(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.641405
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7152524
• LogD (pH = 7.4): 2.7152596
• Log P: 2.7152596
• Molar Refractivity: 89.0473 cm^3
• Polarizability: 33.605515 Å^3
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.87
• LOG S: -4.08
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 5