N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(pyridin-4-yl)quinoline-4-carboxamide

• ChemBase ID: 572959
• Molecular Formular: C21H19N5OS
• Molecular Mass: 389.47346
• Monoisotopic Mass: 389.13103125
• SMILES: c1(cc(nc2c1cccc2)c1ccncc1)C(=O)NCCCc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)CCCNC(=O)c1cc(nc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C21H19N5OS/c22-21-25-15(13-28-21)4-3-9-24-20(27)17-12-19(14-7-10-23-11-8-14)26-18-6-2-1-5-16(17)18/h1-2,5-8,10-13H,3-4,9H2,(H2,22,25)(H,24,27)
• InChIKey: SLYUEMYYPZIJKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(pyridin-4-yl)quinoline-4-carboxamide
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(pyridin-4-yl)quinoline-4-carboxamide
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(4-pyridinyl)-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256303
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.785508
• LogD (pH = 7.4): 2.86527
• Log P: 2.866356
• Molar Refractivity: 109.4886 cm^3
• Polarizability: 43.8669 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.17
• LOG S: -3.89
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 6