5-(1-benzyl-1H-pyrazol-3-yl)-4-methyl-N-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,3-thiazol-2-amine

• ChemBase ID: 413478
• Molecular Formular: C21H20N6S2
• Molecular Mass: 420.5537
• Monoisotopic Mass: 420.11908667
• SMILES: c12n(c(c(n1)C)CNc1nc(c(c3nn(cc3)Cc3ccccc3)s1)C)ccs2
• Canonical SMILES: Cc1nc(sc1c1ccn(n1)Cc1ccccc1)NCc1c(C)nc2n1ccs2
• InChI: InChI=1S/C21H20N6S2/c1-14-18(27-10-11-28-21(27)24-14)12-22-20-23-15(2)19(29-20)17-8-9-26(25-17)13-16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H,22,23)
• InChIKey: SWZGOKSNHUXFEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzyl-1H-pyrazol-3-yl)-4-methyl-N-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-(1-benzylpyrazol-3-yl)-4-methyl-N-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,3-thiazol-2-amine
• Synonyms: 5-(1-benzyl-1H-pyrazol-3-yl)-4-methyl-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.925486
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6805754
• LogD (pH = 7.4): 3.6981723
• Log P: 3.6984012
• Molar Refractivity: 140.1253 cm^3
• Polarizability: 44.95591 Å^3
• Polar Surface Area: 60.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.09
• LOG S: -7.77
• Polar Surface Area: 60.04 Å^2
• Rotatable Bonds: 6