N-methyl-9-oxo-N-[1-(pyrimidin-4-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase ID: 580552
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c1(C(=O)N(C(c2ncncc2)C)C)c(=O)c2c3n(c1)CCc3ccc2
• Canonical SMILES: CN(C(=O)c1cn2CCc3c2c(c1=O)ccc3)C(c1ccncn1)C
• InChI: InChI=1S/C19H18N4O2/c1-12(16-6-8-20-11-21-16)22(2)19(25)15-10-23-9-7-13-4-3-5-14(17(13)23)18(15)24/h3-6,8,10-12H,7,9H2,1-2H3
• InChIKey: XDLKXLZUDQXKAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-9-oxo-N-[1-(pyrimidin-4-yl)ethyl]-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-[1-(pyrimidin-4-yl)ethyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• Synonyms: N-methyl-6-oxo-N-(1-pyrimidin-4-ylethyl)-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): 1.50458
• LogD (pH = 7.4): 1.5046021
• Log P: 1.5046023
• Molar Refractivity: 95.5016 cm^3
• Polarizability: 35.32824 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: -0.87
• LOG S: -2.2
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 3