N-methyl-4-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase ID: 625379
• Molecular Formular: C19H24N4OS
• Molecular Mass: 356.48506
• Monoisotopic Mass: 356.16708241
• SMILES: c1(nc(sc1)NC)C(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4OS/c1-20-19-21-17(13-25-19)18(24)22-10-7-16(8-11-22)23-9-6-14-4-2-3-5-15(14)12-23/h2-5,13,16H,6-12H2,1H3,(H,20,21)
• InChIKey: AZBRMYBGQPHIOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-N-methyl-1,3-thiazol-2-amine
• Synonyms: 4-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-N-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.208244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8434113
• LogD (pH = 7.4): 0.8202784
• Log P: 2.2640772
• Molar Refractivity: 102.8066 cm^3
• Polarizability: 38.24173 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.14
• LOG S: -2.77
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3