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

• ChemBase ID: 665301
• Molecular Formular: C18H24N4OS
• Molecular Mass: 344.47436
• Monoisotopic Mass: 344.16708241
• SMILES: n1c(scc1CCC(=O)NC(CN1Cc2c(CC1)cccc2)C)N
• Canonical SMILES: CC(NC(=O)CCc1csc(n1)N)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H24N4OS/c1-13(20-17(23)7-6-16-12-24-18(19)21-16)10-22-9-8-14-4-2-3-5-15(14)11-22/h2-5,12-13H,6-11H2,1H3,(H2,19,21)(H,20,23)
• InChIKey: AWQUMBWMWKAVIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.46373
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5050287
• LogD (pH = 7.4): 1.3231921
• Log P: 2.0599103
• Molar Refractivity: 98.0039 cm^3
• Polarizability: 37.32679 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: 1.56
• LOG S: -3.04
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6