3-cycloheptyl-3,4-dihydropteridin-4-one

• ChemBase ID: 518955
• Molecular Formular: C13H16N4O
• Molecular Mass: 244.29234
• Monoisotopic Mass: 244.13241115
• SMILES: n1(c(=O)c2c(nc1)nccn2)C1CCCCCC1
• Canonical SMILES: O=c1n(cnc2c1nccn2)C1CCCCCC1
• InChI: InChI=1S/C13H16N4O/c18-13-11-12(15-8-7-14-11)16-9-17(13)10-5-3-1-2-4-6-10/h7-10H,1-6H2
• InChIKey: ZZDOLAPTIYOUHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cycloheptyl-3,4-dihydropteridin-4-one
• IUPAC Traditional name: 3-cycloheptylpteridin-4-one
• Synonyms: 3-cycloheptylpteridin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7372198
• LogD (pH = 7.4): 1.73722
• Log P: 1.73722
• Molar Refractivity: 69.039 cm^3
• Polarizability: 25.386019 Å^3
• Polar Surface Area: 58.45 Å^2
• Rotatable Bonds: 1

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.07
• LOG S: -1.9
• Polar Surface Area: 60.67 Å^2
• Rotatable Bonds: 1