N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2,8-dimethylquinoline-4-carboxamide

• ChemBase ID: 484179
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: n1c(scc1CCCNC(=O)c1c2c(nc(c1)C)c(ccc2)C)N
• Canonical SMILES: Cc1cc(C(=O)NCCCc2csc(n2)N)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H20N4OS/c1-11-5-3-7-14-15(9-12(2)21-16(11)14)17(23)20-8-4-6-13-10-24-18(19)22-13/h3,5,7,9-10H,4,6,8H2,1-2H3,(H2,19,22)(H,20,23)
• InChIKey: FPFUHNCDCQJYTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2,8-dimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2,8-dimethylquinoline-4-carboxamide
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2,8-dimethyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.25688
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6291883
• LogD (pH = 7.4): 2.694844
• Log P: 2.6957443
• Molar Refractivity: 96.514 cm^3
• Polarizability: 37.32651 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.66
• LOG S: -3.95
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5