N-[1-(3-methylpyridin-2-yl)propan-2-yl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase ID: 373114
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)c1cn2CCc3c2c(c1=O)ccc3
• InChI: InChI=1S/C21H21N3O2/c1-13-5-4-9-22-18(13)11-14(2)23-21(26)17-12-24-10-8-15-6-3-7-16(19(15)24)20(17)25/h3-7,9,12,14H,8,10-11H2,1-2H3,(H,23,26)
• InChIKey: DLPXFGLNQGWYFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.889839
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4557266
• LogD (pH = 7.4): 2.5830934
• Log P: 2.585009
• Molar Refractivity: 101.4492 cm^3
• Polarizability: 37.97831 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.82
• LOG S: -1.99
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 4