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

• ChemBase ID: 612368
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c12nc(oc1ncnc2NCCCc1c(OCCC)cccc1)C
• Canonical SMILES: CCCOc1ccccc1CCCNc1ncnc2c1nc(o2)C
• InChI: InChI=1S/C18H22N4O2/c1-3-11-23-15-9-5-4-7-14(15)8-6-10-19-17-16-18(21-12-20-17)24-13(2)22-16/h4-5,7,9,12H,3,6,8,10-11H2,1-2H3,(H,19,20,21)
• InChIKey: MZCLFAROWFWFAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.576406
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1332068
• LogD (pH = 7.4): 3.133476
• Log P: 3.1334796
• Molar Refractivity: 93.9924 cm^3
• Polarizability: 35.529266 Å^3
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.0
• LOG S: -5.0
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 8