N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase ID: 742735
• Molecular Formular: C18H24N4OS
• Molecular Mass: 344.47436
• Monoisotopic Mass: 344.16708241
• SMILES: N1(Cc2c(CC1)cccc2)C(C(=O)NCCCc1nc(sc1)N)C
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)NCCCc1csc(n1)N
• InChI: InChI=1S/C18H24N4OS/c1-13(22-10-8-14-5-2-3-6-15(14)11-22)17(23)20-9-4-7-16-12-24-18(19)21-16/h2-3,5-6,12-13H,4,7-11H2,1H3,(H2,19,21)(H,20,23)
• InChIKey: NXRVFOWRVOKHPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(3,4-dihydro-2(1H)-isoquinolinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.330586
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2991785
• LogD (pH = 7.4): 1.9580486
• Log P: 2.263748
• Molar Refractivity: 98.1346 cm^3
• Polarizability: 37.326817 Å^3
• Polar Surface Area: 71.25 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: 2.73
• LOG S: -4.04
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6