4-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase ID: 374759
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: n12c(=O)cc(c3c1c(CCC2)ccc3)CN(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN(C1CC1)Cc1cc(=O)n2c3c1cccc3CCC2
• InChI: InChI=1S/C21H24N4O/c1-23-12-15(11-22-23)13-24(18-7-8-18)14-17-10-20(26)25-9-3-5-16-4-2-6-19(17)21(16)25/h2,4,6,10-12,18H,3,5,7-9,13-14H2,1H3
• InChIKey: BGXCUPQWYRIKKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC Traditional name: 4-({cyclopropyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• Synonyms: 7-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.09532475
• LogD (pH = 7.4): 1.8048333
• Log P: 2.2909334
• Molar Refractivity: 114.8164 cm^3
• Polarizability: 39.10951 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.52
• LOG S: -3.89
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 5