2-amino-7-[3-(furan-2-yl)-3-phenylpropanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 864247
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)CC(c1occc1)c1ccccc1)CC2
• Canonical SMILES: Nc1nc2CN(CCc2c(=O)[nH]1)C(=O)CC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C20H20N4O3/c21-20-22-16-12-24(9-8-14(16)19(26)23-20)18(25)11-15(17-7-4-10-27-17)13-5-2-1-3-6-13/h1-7,10,15H,8-9,11-12H2,(H3,21,22,23,26)
• InChIKey: SYJNNOJCFSMIAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-[3-(furan-2-yl)-3-phenylpropanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-amino-7-[3-(furan-2-yl)-3-phenylpropanoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-amino-7-[3-(2-furyl)-3-phenylpropanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.080902
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8991445
• LogD (pH = 7.4): 0.90130335
• Log P: 0.9093829
• Molar Refractivity: 100.5692 cm^3
• Polarizability: 37.801613 Å^3
• Polar Surface Area: 100.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.5
• LOG S: -3.99
• Polar Surface Area: 105.22 Å^2
• Rotatable Bonds: 4