5-[4-oxo-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyridine-2-carbonitrile

• ChemBase ID: 484117
• Molecular Formular: C19H14N6O2
• Molecular Mass: 358.35346
• Monoisotopic Mass: 358.11782372
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)c1cnc(C#N)cc1)CC2
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C19H14N6O2/c20-9-13-5-4-12(10-22-13)19(27)25-8-6-14-16(11-25)23-17(24-18(14)26)15-3-1-2-7-21-15/h1-5,7,10H,6,8,11H2,(H,23,24,26)
• InChIKey: PXPROTQGAHVFON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-oxo-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyridine-2-carbonitrile
• IUPAC Traditional name: 5-[4-oxo-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyridine-2-carbonitrile
• Synonyms: 5-[(4-oxo-2-pyridin-2-yl-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)carbonyl]pyridine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.691441
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4036645
• LogD (pH = 7.4): 0.38540307
• Log P: 0.40453812
• Molar Refractivity: 97.3408 cm^3
• Polarizability: 35.95642 Å^3
• Polar Surface Area: 111.34 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: -0.09
• LOG S: -3.31
• Polar Surface Area: 115.63 Å^2
• Rotatable Bonds: 2