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

• ChemBase ID: 546148
• Molecular Formular: C15H14N4OS
• Molecular Mass: 298.36286
• Monoisotopic Mass: 298.08883209
• SMILES: c1(nc2n(c1)ccs2)C(=O)N[C@@H]1[C@H](c2c(C1)cccc2)N
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C15H14N4OS/c16-13-10-4-2-1-3-9(10)7-11(13)17-14(20)12-8-19-5-6-21-15(19)18-12/h1-6,8,11,13H,7,16H2,(H,17,20)/t11-,13-/m0/s1
• InChIKey: PBLRJKBFXVSJQD-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.329185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4763651
• LogD (pH = 7.4): 0.00633328
• Log P: 1.3403294
• Molar Refractivity: 92.3279 cm^3
• Polarizability: 30.73824 Å^3
• Polar Surface Area: 72.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.4
• LOG S: -3.43
• Polar Surface Area: 72.42 Å^2
• Rotatable Bonds: 2