2,4-dimethyl-6-({3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-5H,6H-furo[2,3-d]pyrimidine

• ChemBase ID: 835850
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c12c(noc1CCN(C2)CC1Oc2c(c(nc(n2)C)C)C1)c1ccccc1
• Canonical SMILES: Cc1nc2OC(Cc2c(n1)C)CN1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-13-17-10-16(26-21(17)23-14(2)22-13)11-25-9-8-19-18(12-25)20(24-27-19)15-6-4-3-5-7-15/h3-7,16H,8-12H2,1-2H3
• InChIKey: GIYSYHCSNFXUFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-6-({3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-5H,6H-furo[2,3-d]pyrimidine
• IUPAC Traditional name: 2,4-dimethyl-6-({3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-5H,6H-furo[2,3-d]pyrimidine
• Synonyms: 5-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0765415
• LogD (pH = 7.4): 2.7822373
• Log P: 3.218593
• Molar Refractivity: 103.8301 cm^3
• Polarizability: 40.233124 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.41
• LOG S: -2.89
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 3