(3S)-1-[6-ethyl-2-(1H-pyrazol-4-yl)quinoline-4-carbonyl]-N,N-dimethylpyrrolidin-3-amine

• ChemBase ID: 477715
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(C(=O)N2C[C@H](CC2)N(C)C)c2c(nc(c3c[nH]nc3)c1)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1c[nH]nc1)C(=O)N1CC[C@@H](C1)N(C)C
• InChI: InChI=1S/C21H25N5O/c1-4-14-5-6-19-17(9-14)18(10-20(24-19)15-11-22-23-12-15)21(27)26-8-7-16(13-26)25(2)3/h5-6,9-12,16H,4,7-8,13H2,1-3H3,(H,22,23)/t16-/m0/s1
• InChIKey: CGWRXZVKXJYSCO-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-[6-ethyl-2-(1H-pyrazol-4-yl)quinoline-4-carbonyl]-N,N-dimethylpyrrolidin-3-amine
• IUPAC Traditional name: (3S)-1-[6-ethyl-2-(1H-pyrazol-4-yl)quinoline-4-carbonyl]-N,N-dimethylpyrrolidin-3-amine
• Synonyms: (3S)-1-{[6-ethyl-2-(1H-pyrazol-4-yl)-4-quinolinyl]carbonyl}-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.345791
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.40530872
• LogD (pH = 7.4): 1.2651099
• Log P: 2.690989
• Molar Refractivity: 107.5306 cm^3
• Polarizability: 43.04354 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -4.25
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4