4-(1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-imidazol-2-yl)pyridine

• ChemBase ID: 401065
• Molecular Formular: C14H13N5S
• Molecular Mass: 283.35152
• Monoisotopic Mass: 283.08916644
• SMILES: c12nc(cn1CCS2)Cn1c(ncc1)c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1nccn1Cc1cn2c(n1)SCC2
• InChI: InChI=1S/C14H13N5S/c1-3-15-4-2-11(1)13-16-5-6-18(13)9-12-10-19-7-8-20-14(19)17-12/h1-6,10H,7-9H2
• InChIKey: ATESHQCTJPCUSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-imidazol-2-yl)pyridine
• IUPAC Traditional name: 4-(1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}imidazol-2-yl)pyridine
• Synonyms: 6-[(2-pyridin-4-yl-1H-imidazol-1-yl)methyl]-2,3-dihydroimidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0818354
• LogD (pH = 7.4): 1.6603537
• Log P: 1.6779575
• Molar Refractivity: 89.2625 cm^3
• Polarizability: 30.61819 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.09
• LOG S: -2.65
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 3