3-(2H-1,3-benzodioxol-5-ylmethyl)-3,4-dihydropteridin-4-one

• ChemBase ID: 679439
• Molecular Formular: C14H10N4O3
• Molecular Mass: 282.2542
• Monoisotopic Mass: 282.0752902
• SMILES: n1(c(=O)c2c(nc1)nccn2)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=c1n(cnc2c1nccn2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H10N4O3/c19-14-12-13(16-4-3-15-12)17-7-18(14)6-9-1-2-10-11(5-9)21-8-20-10/h1-5,7H,6,8H2
• InChIKey: MTGAYWHEPIPVCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3,4-dihydropteridin-4-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)pteridin-4-one
• Synonyms: 3-(1,3-benzodioxol-5-ylmethyl)pteridin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.8410874
• LogD (pH = 7.4): 0.84108746
• Log P: 0.84108746
• Molar Refractivity: 73.8033 cm^3
• Polarizability: 27.177017 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: -0.18
• LOG S: -2.41
• Polar Surface Area: 79.13 Å^2
• Rotatable Bonds: 2