(3S)-1-[7,8-dimethyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carbonyl]-N,N-dimethylpyrrolidin-3-amine

• ChemBase ID: 579504
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: c1(C(=O)N2C[C@H](CC2)N(C)C)c2c(nc(c1)c1cnc(nc1)C)c(c(cc2)C)C
• Canonical SMILES: CN([C@H]1CCN(C1)C(=O)c1cc(nc2c1ccc(c2C)C)c1cnc(nc1)C)C
• InChI: InChI=1S/C23H27N5O/c1-14-6-7-19-20(23(29)28-9-8-18(13-28)27(4)5)10-21(26-22(19)15(14)2)17-11-24-16(3)25-12-17/h6-7,10-12,18H,8-9,13H2,1-5H3/t18-/m0/s1
• InChIKey: DJRGOESOPFEURF-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-[7,8-dimethyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carbonyl]-N,N-dimethylpyrrolidin-3-amine
• IUPAC Traditional name: (3S)-1-[7,8-dimethyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carbonyl]-N,N-dimethylpyrrolidin-3-amine
• Synonyms: (3S)-1-{[7,8-dimethyl-2-(2-methylpyrimidin-5-yl)quinolin-4-yl]carbonyl}-N,N-dimethylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.18363903
• LogD (pH = 7.4): 1.5357285
• Log P: 2.962574
• Molar Refractivity: 115.5721 cm^3
• Polarizability: 46.137177 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.59
• LOG S: -4.25
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3