N-methyl-4-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1,3-thiazol-2-amine

• ChemBase ID: 739314
• Molecular Formular: C16H16N6O2S
• Molecular Mass: 356.40224
• Monoisotopic Mass: 356.10554478
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)c2nc(sc2)NC)CCC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H16N6O2S/c1-17-16-19-11(9-25-16)15(23)22-8-4-6-12(22)14-20-13(21-24-14)10-5-2-3-7-18-10/h2-3,5,7,9,12H,4,6,8H2,1H3,(H,17,19)
• InChIKey: QFDSYGWMMQJQMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1,3-thiazol-2-amine
• IUPAC Traditional name: N-methyl-4-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1,3-thiazol-2-amine
• Synonyms: N-methyl-4-({2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}carbonyl)-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.206305
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.208892
• LogD (pH = 7.4): 2.2088997
• Log P: 2.2089
• Molar Refractivity: 104.1575 cm^3
• Polarizability: 34.745846 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.63
• LOG S: -2.57
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 4