N-methyl-9-oxo-N-(pyrazin-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase ID: 818281
• Molecular Formular: C18H16N4O2
• Molecular Mass: 320.34524
• Monoisotopic Mass: 320.12732577
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: CN(C(=O)c1cn2CCc3c2c(c1=O)ccc3)Cc1cnccn1
• InChI: InChI=1S/C18H16N4O2/c1-21(10-13-9-19-6-7-20-13)18(24)15-11-22-8-5-12-3-2-4-14(16(12)22)17(15)23/h2-4,6-7,9,11H,5,8,10H2,1H3
• InChIKey: VFGVYIPXQWYHPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-9-oxo-N-(pyrazin-2-ylmethyl)-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• IUPAC Traditional name: N-methyl-9-oxo-N-(pyrazin-2-ylmethyl)-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• Synonyms: N-methyl-6-oxo-N-(pyrazin-2-ylmethyl)-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.42400065
• LogD (pH = 7.4): 0.42400357
• Log P: 0.42400363
• Molar Refractivity: 90.0296 cm^3
• Polarizability: 33.48689 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.18
• LOG S: -1.84
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 3