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

• ChemBase ID: 675013
• Molecular Formular: C17H14N6O2
• Molecular Mass: 334.33206
• Monoisotopic Mass: 334.11782372
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)c1nccnc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccn1)c1nccnc1
• InChI: InChI=1S/C17H14N6O2/c24-16-11-4-8-23(17(25)13-9-18-6-7-20-13)10-14(11)21-15(22-16)12-3-1-2-5-19-12/h1-3,5-7,9H,4,8,10H2,(H,21,22,24)
• InChIKey: VIKHVFHEZVTUNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.691441
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6701039
• LogD (pH = 7.4): -0.6883656
• Log P: -0.66923046
• Molar Refractivity: 89.4623 cm^3
• Polarizability: 33.24345 Å^3
• Polar Surface Area: 100.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.49
• LOG S: -2.53
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 2