5-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-4-ethyl-1,3-thiazol-2-amine

• ChemBase ID: 487858
• Molecular Formular: C15H19N5O2S
• Molecular Mass: 333.40866
• Monoisotopic Mass: 333.12594587
• SMILES: c1(C(=O)N2[C@H](c3nc(no3)C3CC3)CCC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCC[C@H]1c1onc(n1)C1CC1)N
• InChI: InChI=1S/C15H19N5O2S/c1-2-9-11(23-15(16)17-9)14(21)20-7-3-4-10(20)13-18-12(19-22-13)8-5-6-8/h8,10H,2-7H2,1H3,(H2,16,17)/t10-/m0/s1
• InChIKey: UJTDOMVYULXPPV-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-4-ethyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-4-ethyl-1,3-thiazol-2-amine
• Synonyms: 5-{[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]carbonyl}-4-ethyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.798754
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.224282
• LogD (pH = 7.4): 2.226242
• Log P: 2.226267
• Molar Refractivity: 87.18 cm^3
• Polarizability: 31.883755 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.87
• LOG S: -2.2
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 4