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

• ChemBase ID: 369676
• Molecular Formular: C17H15N7
• Molecular Mass: 317.3479
• Monoisotopic Mass: 317.13889352
• SMILES: c1(nc(nc2c1cccn2)C)NCc1ccc(n2ncnc2)cc1
• Canonical SMILES: Cc1nc(NCc2ccc(cc2)n2cncn2)c2c(n1)nccc2
• InChI: InChI=1S/C17H15N7/c1-12-22-16-15(3-2-8-19-16)17(23-12)20-9-13-4-6-14(7-5-13)24-11-18-10-21-24/h2-8,10-11H,9H2,1H3,(H,19,20,22,23)
• InChIKey: PTOVYBJFECHMLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.504766
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2435327
• LogD (pH = 7.4): 2.243697
• Log P: 2.243699
• Molar Refractivity: 95.4965 cm^3
• Polarizability: 35.0131 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.86
• LOG S: -2.96
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 4