(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 639298
• Molecular Formular: C15H19N5S
• Molecular Mass: 301.40986
• Monoisotopic Mass: 301.13611663
• SMILES: c12nc(cn1ccs2)C(NCc1c(nn(c1)CC=C)C)C
• Canonical SMILES: C=CCn1nc(c(c1)CNC(c1cn2c(n1)scc2)C)C
• InChI: InChI=1S/C15H19N5S/c1-4-5-20-9-13(11(2)18-20)8-16-12(3)14-10-19-6-7-21-15(19)17-14/h4,6-7,9-10,12,16H,1,5,8H2,2-3H3
• InChIKey: GWPUOVDAZIAYOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: (1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• Synonyms: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-imidazo[2,1-b][1,3]thiazol-6-ylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.049917202
• LogD (pH = 7.4): 1.6711485
• Log P: 2.016789
• Molar Refractivity: 108.0023 cm^3
• Polarizability: 32.460575 Å^3
• Polar Surface Area: 47.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.14
• LOG S: -1.36
• Polar Surface Area: 47.15 Å^2
• Rotatable Bonds: 6