2-(methylamino)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 776189
• Molecular Formular: C20H21N5OS
• Molecular Mass: 379.47864
• Monoisotopic Mass: 379.14668132
• SMILES: c1(nc(sc1)NC)C(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1
• Canonical SMILES: CNc1scc(n1)C(=O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H21N5OS/c1-21-20-24-17(13-27-20)19(26)23-11-15-7-4-9-22-18(15)25-10-8-14-5-2-3-6-16(14)12-25/h2-7,9,13H,8,10-12H2,1H3,(H,21,24)(H,23,26)
• InChIKey: JYWDOIFTWQCRSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2-(methylamino)-1,3-thiazole-4-carboxamide
• Synonyms: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-2-(methylamino)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.617528
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.560732
• LogD (pH = 7.4): 3.20116
• Log P: 3.222897
• Molar Refractivity: 109.6566 cm^3
• Polarizability: 39.914433 Å^3
• Polar Surface Area: 70.15 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: 1.9
• LOG S: -3.59
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5