N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase ID: 853688
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: c12c(nc(nc1NC1Cc3c(OC1)cccc3)C)oc(n2)C
• Canonical SMILES: Cc1nc(NC2COc3c(C2)cccc3)c2c(n1)oc(n2)C
• InChI: InChI=1S/C16H16N4O2/c1-9-17-15(14-16(18-9)22-10(2)19-14)20-12-7-11-5-3-4-6-13(11)21-8-12/h3-6,12H,7-8H2,1-2H3,(H,17,18,20)
• InChIKey: XXKZSAXFUKGWMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• Synonyms: N-(3,4-dihydro-2H-chromen-3-yl)-2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.793031
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4733996
• LogD (pH = 7.4): 2.4734066
• Log P: 2.4734066
• Molar Refractivity: 82.4444 cm^3
• Polarizability: 31.046663 Å^3
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.02
• LOG S: -4.34
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 2