2,6-dimethyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}quinoline-4-carboxamide

• ChemBase ID: 727613
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: c1(nc(cs1)CNC(=O)c1c2c(nc(c1)C)ccc(c2)C)N1CCCC1
• Canonical SMILES: O=C(c1cc(C)nc2c1cc(C)cc2)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C20H22N4OS/c1-13-5-6-18-16(9-13)17(10-14(2)22-18)19(25)21-11-15-12-26-20(23-15)24-7-3-4-8-24/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,21,25)
• InChIKey: XVAHNCNITQWXOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}quinoline-4-carboxamide
• IUPAC Traditional name: 2,6-dimethyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}quinoline-4-carboxamide
• Synonyms: 2,6-dimethyl-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.993069
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5069392
• LogD (pH = 7.4): 3.5127628
• Log P: 3.5128374
• Molar Refractivity: 104.3288 cm^3
• Polarizability: 40.279087 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.49
• LOG S: -4.0
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4