N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 719888
• Molecular Formular: C17H21N3OS
• Molecular Mass: 315.43314
• Monoisotopic Mass: 315.14053331
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N[C@@H]1[C@H](c2c(C1)cccc2)N
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C17H21N3OS/c1-9(2)17-19-10(3)15(22-17)16(21)20-13-8-11-6-4-5-7-12(11)14(13)18/h4-7,9,13-14H,8,18H2,1-3H3,(H,20,21)/t13-,14-/m0/s1
• InChIKey: KQHNHWPHQKTFQG-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• Synonyms: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.955896
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.39306155
• LogD (pH = 7.4): 1.0896542
• Log P: 2.4236634
• Molar Refractivity: 88.4716 cm^3
• Polarizability: 34.065735 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.14
• LOG S: -3.33
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3