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

• ChemBase ID: 742273
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)NCc1cc(on1)c1occc1
• Canonical SMILES: c1ccc(cc1)c1nc(NCc2noc(c2)c2ccco2)c2c(n1)CNCC2
• InChI: InChI=1S/C21H19N5O2/c1-2-5-14(6-3-1)20-24-17-13-22-9-8-16(17)21(25-20)23-12-15-11-19(28-26-15)18-7-4-10-27-18/h1-7,10-11,22H,8-9,12-13H2,(H,23,24,25)
• InChIKey: SLFLBIQBWUVXLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.728409
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6770581
• LogD (pH = 7.4): 2.432559
• Log P: 3.2324095
• Molar Refractivity: 117.6131 cm^3
• Polarizability: 41.443497 Å^3
• Polar Surface Area: 89.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.49
• LOG S: -2.19
• Polar Surface Area: 89.01 Å^2
• Rotatable Bonds: 5