N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 659817
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: c1(nc2n(c1)ccs2)C(=O)N[C@H]1[C@@H](Cc2c1cccc2)N(C)C
• Canonical SMILES: CN([C@@H]1Cc2c([C@H]1NC(=O)c1cn3c(n1)scc3)cccc2)C
• InChI: InChI=1S/C17H18N4OS/c1-20(2)14-9-11-5-3-4-6-12(11)15(14)19-16(22)13-10-21-7-8-23-17(21)18-13/h3-8,10,14-15H,9H2,1-2H3,(H,19,22)/t14-,15-/m1/s1
• InChIKey: RFFULKRJWIZUHT-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.57094604
• LogD (pH = 7.4): 1.2002394
• Log P: 2.1559577
• Molar Refractivity: 102.3972 cm^3
• Polarizability: 34.412766 Å^3
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.647107
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.08
• LOG S: -4.21
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3