4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-(1-ethyl-1H-pyrazol-4-yl)-6-methylquinoline

• ChemBase ID: 838645
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1(C(=O)c2c3c(nc(c4cn(nc4)CC)c2)ccc(c3)C)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CCn1ncc(c1)c1nc2ccc(cc2c(c1)C(=O)N1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C22H26N4O2/c1-5-26-13-17(10-23-26)21-9-19(18-8-14(2)6-7-20(18)24-21)22(27)25-11-15(3)28-16(4)12-25/h6-10,13,15-16H,5,11-12H2,1-4H3/t15-,16+
• InChIKey: JSSFLKUWDRODNB-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-(1-ethyl-1H-pyrazol-4-yl)-6-methylquinoline
• IUPAC Traditional name: 4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-(1-ethylpyrazol-4-yl)-6-methylquinoline
• Synonyms: 4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}-2-(1-ethyl-1H-pyrazol-4-yl)-6-methylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3746288
• LogD (pH = 7.4): 3.3747065
• Log P: 3.3747077
• Molar Refractivity: 120.2206 cm^3
• Polarizability: 43.946262 Å^3
• Polar Surface Area: 60.25 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: 3.52
• LOG S: -4.96
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3