(prop-2-en-1-yl)(prop-2-yn-1-yl){[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine

• ChemBase ID: 382171
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: c1(c(n2c(n1)scc2)CN(CC#C)CC=C)C(=O)N1CCCC1
• Canonical SMILES: C=CCN(Cc1c(nc2n1ccs2)C(=O)N1CCCC1)CC#C
• InChI: InChI=1S/C17H20N4OS/c1-3-7-19(8-4-2)13-14-15(16(22)20-9-5-6-10-20)18-17-21(14)11-12-23-17/h1,4,11-12H,2,5-10,13H2
• InChIKey: PEYJCQKMJJPNAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (prop-2-en-1-yl)(prop-2-yn-1-yl){[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• IUPAC Traditional name: prop-2-en-1-yl(prop-2-yn-1-yl){[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• Synonyms: N-2-propyn-1-yl-N-{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2-propen-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8791648
• LogD (pH = 7.4): 1.6736007
• Log P: 1.7036217
• Molar Refractivity: 104.7163 cm^3
• Polarizability: 34.53742 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.61
• LOG S: -2.56
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 7