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

• ChemBase ID: 681005
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: c12nc(oc1ncnc2NCC1Cc2c(OC1)cccc2)CC
• Canonical SMILES: CCc1oc2c(n1)c(NCC1COc3c(C1)cccc3)ncn2
• InChI: InChI=1S/C17H18N4O2/c1-2-14-21-15-16(19-10-20-17(15)23-14)18-8-11-7-12-5-3-4-6-13(12)22-9-11/h3-6,10-11H,2,7-9H2,1H3,(H,18,19,20)
• InChIKey: IDMZTYKUXLSCBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.29373
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.442845
• LogD (pH = 7.4): 2.4431098
• Log P: 2.443113
• Molar Refractivity: 87.3869 cm^3
• Polarizability: 32.96358 Å^3
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.91
• LOG S: -3.95
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 4