3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 533318
• Molecular Formular: C13H14N6OS
• Molecular Mass: 302.35486
• Monoisotopic Mass: 302.0949801
• SMILES: c1(c2n(ccn2)CCC(=O)Nc2nccs2)c(nc[nH]1)C
• Canonical SMILES: O=C(Nc1nccs1)CCn1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C13H14N6OS/c1-9-11(17-8-16-9)12-14-3-6-19(12)5-2-10(20)18-13-15-4-7-21-13/h3-4,6-8H,2,5H2,1H3,(H,16,17)(H,15,18,20)
• InChIKey: VORRCEUPRHOBTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.749609
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.042695705
• LogD (pH = 7.4): 0.51413673
• Log P: 0.5284641
• Molar Refractivity: 90.1779 cm^3
• Polarizability: 30.133673 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.37
• LOG S: -2.58
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5