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

• ChemBase ID: 847063
• Molecular Formular: C17H18N4OS2
• Molecular Mass: 358.48102
• Monoisotopic Mass: 358.09220322
• SMILES: n1c(scc1CCNC(=O)CCc1c(ncs1)C)c1ccncc1
• Canonical SMILES: O=C(CCc1scnc1C)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C17H18N4OS2/c1-12-15(24-11-20-12)2-3-16(22)19-9-6-14-10-23-17(21-14)13-4-7-18-8-5-13/h4-5,7-8,10-11H,2-3,6,9H2,1H3,(H,19,22)
• InChIKey: BPWBMJUANDYCEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0223875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9001139
• LogD (pH = 7.4): 1.903701
• Log P: 1.903747
• Molar Refractivity: 105.3664 cm^3
• Polarizability: 37.042225 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.69
• LOG S: -3.26
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 7