N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase ID: 755595
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: c12c(c(nc(n1)C)NCC1c3c(CCO1)cccc3)c(no2)C
• Canonical SMILES: Cc1nc(NCC2OCCc3c2cccc3)c2c(n1)onc2C
• InChI: InChI=1S/C17H18N4O2/c1-10-15-16(19-11(2)20-17(15)23-21-10)18-9-14-13-6-4-3-5-12(13)7-8-22-14/h3-6,14H,7-9H2,1-2H3,(H,18,19,20)
• InChIKey: UNDSECYSZVJTOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.205458
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5500498
• LogD (pH = 7.4): 2.550214
• Log P: 2.5502162
• Molar Refractivity: 88.8037 cm^3
• Polarizability: 32.895702 Å^3
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.13
• LOG S: -4.19
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 3