6-chloro-4-(2,4-dimethyl-1,4-diazepane-1-carbonyl)-2-(1-methyl-1H-pyrazol-4-yl)quinoline

• ChemBase ID: 490497
• Molecular Formular: C21H24ClN5O
• Molecular Mass: 397.90116
• Monoisotopic Mass: 397.16693809
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)C)c1)ccc(c2)Cl)N1C(CN(CCC1)C)C
• Canonical SMILES: CN1CCCN(C(C1)C)C(=O)c1cc(nc2c1cc(Cl)cc2)c1cnn(c1)C
• InChI: InChI=1S/C21H24ClN5O/c1-14-12-25(2)7-4-8-27(14)21(28)18-10-20(15-11-23-26(3)13-15)24-19-6-5-16(22)9-17(18)19/h5-6,9-11,13-14H,4,7-8,12H2,1-3H3
• InChIKey: WFSUOFVOZBYOPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-(2,4-dimethyl-1,4-diazepane-1-carbonyl)-2-(1-methyl-1H-pyrazol-4-yl)quinoline
• IUPAC Traditional name: 6-chloro-4-(2,4-dimethyl-1,4-diazepane-1-carbonyl)-2-(1-methylpyrazol-4-yl)quinoline
• Synonyms: 6-chloro-4-[(2,4-dimethyl-1,4-diazepan-1-yl)carbonyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.1424597
• LogD (pH = 7.4): 1.9161266
• Log P: 2.8175278
• Molar Refractivity: 122.6578 cm^3
• Polarizability: 44.865273 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.93
• LOG S: -4.6
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 2