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

• ChemBase ID: 568693
• Molecular Formular: C15H11N7O
• Molecular Mass: 305.29414
• Monoisotopic Mass: 305.10250801
• SMILES: n1(c(=O)c2c(nc1)nccn2)Cc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=c1n(cnc2c1nccn2)Cc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C15H11N7O/c23-15-13-14(18-6-5-17-13)19-10-21(15)7-11-1-3-12(4-2-11)22-9-16-8-20-22/h1-6,8-10H,7H2
• InChIKey: KXBDSSZYFKUSQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.61705494
• LogD (pH = 7.4): 0.6171516
• Log P: 0.61715287
• Molar Refractivity: 85.5722 cm^3
• Polarizability: 30.85392 Å^3
• Polar Surface Area: 89.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.19
• LOG S: -2.57
• Polar Surface Area: 91.38 Å^2
• Rotatable Bonds: 3