4-methyl-7-{[(pyrazin-2-yl)amino]methyl}-2H-chromen-2-one

• ChemBase ID: 472780
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: c12oc(=O)cc(c1ccc(c2)CNc1nccnc1)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)CNc1cnccn1
• InChI: InChI=1S/C15H13N3O2/c1-10-6-15(19)20-13-7-11(2-3-12(10)13)8-18-14-9-16-4-5-17-14/h2-7,9H,8H2,1H3,(H,17,18)
• InChIKey: GRJDNFWGFTZACC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7-{[(pyrazin-2-yl)amino]methyl}-2H-chromen-2-one
• IUPAC Traditional name: 4-methyl-7-[(pyrazin-2-ylamino)methyl]chromen-2-one
• Synonyms: 4-methyl-7-[(2-pyrazinylamino)methyl]-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.458706
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4389802
• LogD (pH = 7.4): 1.4391164
• Log P: 1.4391181
• Molar Refractivity: 76.6367 cm^3
• Polarizability: 28.319115 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -2.62
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 3