N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-6-ethyl-2-methylquinoline-4-carboxamide

• ChemBase ID: 750972
• Molecular Formular: C19H22N4OS
• Molecular Mass: 354.46918
• Monoisotopic Mass: 354.15143234
• SMILES: n1c(scc1CCCNC(=O)c1c2c(nc(c1)C)ccc(c2)CC)N
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCCCc1csc(n1)N
• InChI: InChI=1S/C19H22N4OS/c1-3-13-6-7-17-15(10-13)16(9-12(2)22-17)18(24)21-8-4-5-14-11-25-19(20)23-14/h6-7,9-11H,3-5,8H2,1-2H3,(H2,20,23)(H,21,24)
• InChIKey: WNTGXPBUWDDHEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-6-ethyl-2-methylquinoline-4-carboxamide
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-6-ethyl-2-methylquinoline-4-carboxamide
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-6-ethyl-2-methyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.196443
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0725238
• LogD (pH = 7.4): 3.139397
• Log P: 3.140313
• Molar Refractivity: 101.115 cm^3
• Polarizability: 39.166546 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.19
• LOG S: -4.51
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6