3-(2-amino-1,3-thiazol-4-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase ID: 823325
• Molecular Formular: C15H16N6O2S
• Molecular Mass: 344.39154
• Monoisotopic Mass: 344.10554478
• SMILES: n1c(noc1CN(C(=O)CCc1nc(sc1)N)C)c1ccncc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccncc1)C)CCc1csc(n1)N
• InChI: InChI=1S/C15H16N6O2S/c1-21(13(22)3-2-11-9-24-15(16)18-11)8-12-19-14(20-23-12)10-4-6-17-7-5-10/h4-7,9H,2-3,8H2,1H3,(H2,16,18)
• InChIKey: JYKRQRCVYZOHQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9116984
• LogD (pH = 7.4): 0.9730983
• Log P: 0.97394156
• Molar Refractivity: 100.3504 cm^3
• Polarizability: 33.812424 Å^3
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.58
• LOG S: -2.21
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 6