1-[(5-methylpyrazin-2-yl)methyl]-3-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-6-yl}urea

• ChemBase ID: 551281
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: o1c2c(c3c1CCCC3)cccc2NC(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)Nc1cccc2c1oc1c2CCCC1
• InChI: InChI=1S/C19H20N4O2/c1-12-9-21-13(10-20-12)11-22-19(24)23-16-7-4-6-15-14-5-2-3-8-17(14)25-18(15)16/h4,6-7,9-10H,2-3,5,8,11H2,1H3,(H2,22,23,24)
• InChIKey: WXCOCYODYXWXIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methylpyrazin-2-yl)methyl]-3-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-yl}urea
• IUPAC Traditional name: 1-[(5-methylpyrazin-2-yl)methyl]-3-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-yl}urea
• Synonyms: N-[(5-methylpyrazin-2-yl)methyl]-N'-(6,7,8,9-tetrahydrodibenzo[b,d]furan-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.548917
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9785128
• LogD (pH = 7.4): 1.9784988
• Log P: 1.9785283
• Molar Refractivity: 95.2173 cm^3
• Polarizability: 36.7645 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.99
• LOG S: -4.21
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 3