N-[(1S,2R)-2-aminocyclobutyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 747709
• Molecular Formular: C12H19N3OS
• Molecular Mass: 253.36376
• Monoisotopic Mass: 253.12488324
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: CC(c1sc(c(n1)C)C(=O)N[C@H]1CC[C@H]1N)C
• InChI: InChI=1S/C12H19N3OS/c1-6(2)12-14-7(3)10(17-12)11(16)15-9-5-4-8(9)13/h6,8-9H,4-5,13H2,1-3H3,(H,15,16)/t8-,9+/m1/s1
• InChIKey: BQDVMRFXFPAPGW-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.96537
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8899556
• LogD (pH = 7.4): -0.7523111
• Log P: 1.0650992
• Molar Refractivity: 68.0904 cm^3
• Polarizability: 26.343868 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: 0.5
• LOG S: -1.48
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3