N-[(5-chloro-2-propoxyphenyl)methyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase ID: 440925
• Molecular Formular: C16H17ClN4O2
• Molecular Mass: 332.78478
• Monoisotopic Mass: 332.10400348
• SMILES: c12nc(oc1ncnc2NCc1c(ccc(c1)Cl)OCCC)C
• Canonical SMILES: CCCOc1ccc(cc1CNc1ncnc2c1nc(o2)C)Cl
• InChI: InChI=1S/C16H17ClN4O2/c1-3-6-22-13-5-4-12(17)7-11(13)8-18-15-14-16(20-9-19-15)23-10(2)21-14/h4-5,7,9H,3,6,8H2,1-2H3,(H,18,19,20)
• InChIKey: CRIJVTQXERTGRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-2-propoxyphenyl)methyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC Traditional name: N-[(5-chloro-2-propoxyphenyl)methyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• Synonyms: N-(5-chloro-2-propoxybenzyl)-2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.107408
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0040395
• LogD (pH = 7.4): 3.004291
• Log P: 3.0042944
• Molar Refractivity: 89.4412 cm^3
• Polarizability: 33.80665 Å^3
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.82
• LOG S: -4.89
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 6