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

• ChemBase ID: 352475
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)C1OCCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccn1)C1CCCO1
• InChI: InChI=1S/C17H18N4O3/c22-16-11-6-8-21(17(23)14-5-3-9-24-14)10-13(11)19-15(20-16)12-4-1-2-7-18-12/h1-2,4,7,14H,3,5-6,8-10H2,(H,19,20,22)
• InChIKey: ORSQPGQEZZXPSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(oxolane-2-carbonyl)-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-(oxolane-2-carbonyl)-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-pyridin-2-yl-7-(tetrahydrofuran-2-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.691444
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.031151446
• LogD (pH = 7.4): -0.049413074
• Log P: -0.030278182
• Molar Refractivity: 87.2173 cm^3
• Polarizability: 32.97564 Å^3
• Polar Surface Area: 83.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.08
• LOG S: -2.96
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 2