1-[methyl({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amino]propan-2-ol

• ChemBase ID: 589804
• Molecular Formular: C15H22N4O2S
• Molecular Mass: 322.42578
• Monoisotopic Mass: 322.14634696
• SMILES: c1(c(n2c(n1)scc2)CN(CC(O)C)C)C(=O)N1CCCC1
• Canonical SMILES: CC(CN(Cc1c(nc2n1ccs2)C(=O)N1CCCC1)C)O
• InChI: InChI=1S/C15H22N4O2S/c1-11(20)9-17(2)10-12-13(14(21)18-5-3-4-6-18)16-15-19(12)7-8-22-15/h7-8,11,20H,3-6,9-10H2,1-2H3
• InChIKey: MZRMWLABBZEWMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[methyl({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amino]propan-2-ol
• IUPAC Traditional name: 1-[methyl({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amino]propan-2-ol
• Synonyms: 1-(methyl{[6-(pyrrolidin-1-ylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amino)propan-2-ol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.287509
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5385098
• LogD (pH = 7.4): 0.10622825
• Log P: 0.47076187
• Molar Refractivity: 98.6845 cm^3
• Polarizability: 32.851074 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 1.2
• LOG S: -2.58