N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 517515
• Molecular Formular: C20H18N6O2
• Molecular Mass: 374.39592
• Monoisotopic Mass: 374.14912385
• SMILES: n1c(onc1CNc1nc(nc2c1CCNC2)c1ccccc1)c1occc1
• Canonical SMILES: c1ccc(cc1)c1nc(NCc2noc(n2)c2ccco2)c2c(n1)CNCC2
• InChI: InChI=1S/C20H18N6O2/c1-2-5-13(6-3-1)18-23-15-11-21-9-8-14(15)19(25-18)22-12-17-24-20(28-26-17)16-7-4-10-27-16/h1-7,10,21H,8-9,11-12H2,(H,22,23,25)
• InChIKey: OVIPFSLNFUSHIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.658064
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.86969745
• LogD (pH = 7.4): 2.625136
• Log P: 3.4246187
• Molar Refractivity: 126.908 cm^3
• Polarizability: 39.897255 Å^3
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.11
• LOG S: -1.87
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 5