2-amino-7-(5-phenoxyfuran-2-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 762413
• Molecular Formular: C18H16N4O4
• Molecular Mass: 352.34404
• Monoisotopic Mass: 352.11715501
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)c1oc(cc1)Oc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C18H16N4O4/c19-18-20-13-10-22(9-8-12(13)16(23)21-18)17(24)14-6-7-15(26-14)25-11-4-2-1-3-5-11/h1-7H,8-10H2,(H3,19,20,21,23)
• InChIKey: SUKONBQZPUHYOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-(5-phenoxyfuran-2-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-amino-7-(5-phenoxyfuran-2-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-amino-7-(5-phenoxy-2-furoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.080914
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.71782386
• LogD (pH = 7.4): 0.72322917
• Log P: 0.7313577
• Molar Refractivity: 92.6903 cm^3
• Polarizability: 34.700943 Å^3
• Polar Surface Area: 110.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.45
• LOG S: -3.86
• Polar Surface Area: 114.45 Å^2
• Rotatable Bonds: 3