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

• ChemBase ID: 394950
• Molecular Formular: C12H16N4O3
• Molecular Mass: 264.28044
• Monoisotopic Mass: 264.12224039
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)C1COCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N)C1COCC1
• InChI: InChI=1S/C12H16N4O3/c13-12-14-9-5-16(3-1-8(9)10(17)15-12)11(18)7-2-4-19-6-7/h7H,1-6H2,(H3,13,14,15,17)
• InChIKey: CAMAOQWFSCESCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.080964
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6625012
• LogD (pH = 7.4): -1.6485559
• Log P: -1.640297
• Molar Refractivity: 68.1305 cm^3
• Polarizability: 25.485085 Å^3
• Polar Surface Area: 97.02 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: -0.75
• LOG S: -1.8
• Polar Surface Area: 101.31 Å^2
• Rotatable Bonds: 1