N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 582186
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: c12nc(cn1CCS2)CNC(=O)C1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H20N4OS/c1-20-10-13-5-3-2-4-12(13)8-15(20)16(22)18-9-14-11-21-6-7-23-17(21)19-14/h2-5,11,15H,6-10H2,1H3,(H,18,22)
• InChIKey: WXUHYUZBUSGESL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.47268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46135312
• LogD (pH = 7.4): 1.7447823
• Log P: 1.853612
• Molar Refractivity: 92.8674 cm^3
• Polarizability: 35.722927 Å^3
• Polar Surface Area: 50.16 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: 0.54
• LOG S: -2.06
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3