1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase ID: 740549
• Molecular Formular: C17H20ClN5S
• Molecular Mass: 361.8922
• Monoisotopic Mass: 361.11279435
• SMILES: n1c2n(c(c1Cl)CN1CCN(c3c(cncc3)C)CCC1)ccs2
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)Cc1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C17H20ClN5S/c1-13-11-19-4-3-14(13)22-6-2-5-21(7-8-22)12-15-16(18)20-17-23(15)9-10-24-17/h3-4,9-11H,2,5-8,12H2,1H3
• InChIKey: VXACFRMGXOWBKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC Traditional name: 1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• Synonyms: 6-chloro-5-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.25414371
• LogD (pH = 7.4): 1.5476907
• Log P: 2.572819
• Molar Refractivity: 112.097 cm^3
• Polarizability: 37.38061 Å^3
• Polar Surface Area: 36.67 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: 3.74
• LOG S: -4.03
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 3