3-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-3H,4H-pyrido[2,3-d]pyrimidin-4-one

• ChemBase ID: 550029
• Molecular Formular: C16H12N6O
• Molecular Mass: 304.30608
• Monoisotopic Mass: 304.10725903
• SMILES: n1(c(=O)c2c(nc1)nccc2)Cc1c(n2ncnc2)cccc1
• Canonical SMILES: O=c1n(cnc2c1cccn2)Cc1ccccc1n1cncn1
• InChI: InChI=1S/C16H12N6O/c23-16-13-5-3-7-18-15(13)19-11-21(16)8-12-4-1-2-6-14(12)22-10-17-9-20-22/h1-7,9-11H,8H2
• InChIKey: KSXCBLPPVKCZIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-3H,4H-pyrido[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}pyrido[2,3-d]pyrimidin-4-one
• Synonyms: 3-[2-(1H-1,2,4-triazol-1-yl)benzyl]pyrido[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4488755
• LogD (pH = 7.4): 1.4489737
• Log P: 1.448975
• Molar Refractivity: 88.1011 cm^3
• Polarizability: 31.72121 Å^3
• Polar Surface Area: 76.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.76
• LOG S: -2.07
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 3