3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3,4-dihydropteridin-4-one

• ChemBase ID: 627183
• Molecular Formular: C15H12N4O3
• Molecular Mass: 296.28078
• Monoisotopic Mass: 296.09094026
• SMILES: n1(c(=O)c2c(nc1)nccn2)CC1Oc2c(OC1)cccc2
• Canonical SMILES: O=c1n(cnc2c1nccn2)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C15H12N4O3/c20-15-13-14(17-6-5-16-13)18-9-19(15)7-10-8-21-11-3-1-2-4-12(11)22-10/h1-6,9-10H,7-8H2
• InChIKey: UYVWGYLRLXUVAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3,4-dihydropteridin-4-one
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)pteridin-4-one
• Synonyms: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)pteridin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.8680013
• LogD (pH = 7.4): 0.86800134
• Log P: 0.86800134
• Molar Refractivity: 78.1404 cm^3
• Polarizability: 29.012892 Å^3
• Polar Surface Area: 76.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.29
• LOG S: -2.92
• Polar Surface Area: 79.13 Å^2
• Rotatable Bonds: 2