3-[(2,6-dimethoxyphenyl)methyl]-3,4-dihydropteridin-4-one

• ChemBase ID: 863936
• Molecular Formular: C15H14N4O3
• Molecular Mass: 298.29666
• Monoisotopic Mass: 298.10659033
• SMILES: n1(c(=O)c2c(nc1)nccn2)Cc1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1Cn1cnc2c(c1=O)nccn2)OC
• InChI: InChI=1S/C15H14N4O3/c1-21-11-4-3-5-12(22-2)10(11)8-19-9-18-14-13(15(19)20)16-6-7-17-14/h3-7,9H,8H2,1-2H3
• InChIKey: PQUZWQWJHZKQHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,6-dimethoxyphenyl)methyl]-3,4-dihydropteridin-4-one
• IUPAC Traditional name: 3-[(2,6-dimethoxyphenyl)methyl]pteridin-4-one
• Synonyms: 3-(2,6-dimethoxybenzyl)pteridin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.90251136
• LogD (pH = 7.4): 0.9025114
• Log P: 0.9025114
• Molar Refractivity: 80.9628 cm^3
• Polarizability: 29.722311 Å^3
• Polar Surface Area: 76.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.26
• LOG S: -2.91
• Polar Surface Area: 79.13 Å^2
• Rotatable Bonds: 4