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

• ChemBase ID: 686705
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c1([nH]c(=O)c2c(n1)CNCC2)c1occc1
• Canonical SMILES: O=c1[nH]c(nc2c1CCNC2)c1ccco1
• InChI: InChI=1S/C11H11N3O2/c15-11-7-3-4-12-6-8(7)13-10(14-11)9-2-1-5-16-9/h1-2,5,12H,3-4,6H2,(H,13,14,15)
• InChIKey: GQXMRDBFENTKNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.77836
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.818788
• LogD (pH = 7.4): -1.1179398
• Log P: -0.717851
• Molar Refractivity: 58.8315 cm^3
• Polarizability: 21.86805 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.79
• LOG S: -1.46
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 1