[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amine

• ChemBase ID: 532577
• Molecular Formular: C17H19N5S
• Molecular Mass: 325.43126
• Monoisotopic Mass: 325.13611663
• SMILES: c12nc(cn1ccs2)C(NCc1nc2c([nH]1)c(c(cc2)C)C)C
• Canonical SMILES: CC(c1cn2c(n1)scc2)NCc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C17H19N5S/c1-10-4-5-13-16(11(10)2)21-15(19-13)8-18-12(3)14-9-22-6-7-23-17(22)20-14/h4-7,9,12,18H,8H2,1-3H3,(H,19,21)
• InChIKey: XWQAAYIEOQXYLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amine
• IUPAC Traditional name: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl](1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amine
• Synonyms: N-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-1-imidazo[2,1-b][1,3]thiazol-6-ylethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.07896
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9365066
• LogD (pH = 7.4): 3.0388677
• Log P: 3.1125762
• Molar Refractivity: 103.6646 cm^3
• Polarizability: 36.4541 Å^3
• Polar Surface Area: 58.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.17
• LOG S: -3.52
• Polar Surface Area: 58.01 Å^2
• Rotatable Bonds: 4