3-[(2-methoxyphenyl)methyl]-3,4-dihydropteridin-4-one

• ChemBase ID: 737833
• Molecular Formular: C14H12N4O2
• Molecular Mass: 268.27068
• Monoisotopic Mass: 268.09602564
• SMILES: n1(c(=O)c2c(nc1)nccn2)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cn1cnc2c(c1=O)nccn2
• InChI: InChI=1S/C14H12N4O2/c1-20-11-5-3-2-4-10(11)8-18-9-17-13-12(14(18)19)15-6-7-16-13/h2-7,9H,8H2,1H3
• InChIKey: PESNWBQCKFWDCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methoxyphenyl)methyl]-3,4-dihydropteridin-4-one
• IUPAC Traditional name: 3-[(2-methoxyphenyl)methyl]pteridin-4-one
• Synonyms: 3-(2-methoxybenzyl)pteridin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0601826
• LogD (pH = 7.4): 1.0601827
• Log P: 1.0601827
• Molar Refractivity: 74.4996 cm^3
• Polarizability: 27.180765 Å^3
• Polar Surface Area: 67.68 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: 0.17
• LOG S: -2.61
• Polar Surface Area: 69.9 Å^2
• Rotatable Bonds: 3