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

• ChemBase ID: 353048
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c12nc(oc1ncnc2NCCCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCCNc2ncnc3c2nc(o3)C)ccc1OC
• InChI: InChI=1S/C17H20N4O3/c1-11-21-15-16(19-10-20-17(15)24-11)18-8-4-5-12-6-7-13(22-2)14(9-12)23-3/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,19,20)
• InChIKey: RPBCFIFOEBRCKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 16.576488
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0962052
• LogD (pH = 7.4): 2.0964744
• Log P: 2.096478
• Molar Refractivity: 91.183 cm^3
• Polarizability: 34.38024 Å^3
• Polar Surface Area: 82.3 Å^2
• Rotatable Bonds: 7

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.68
• LOG S: -3.88
• Polar Surface Area: 82.3 Å^2
• Rotatable Bonds: 7