N-[(3-hydroxypyrrolidin-3-yl)methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase ID: 697155
• Molecular Formular: C12H16N4O2S
• Molecular Mass: 280.34604
• Monoisotopic Mass: 280.09939677
• SMILES: c1(n2c(nc1C)scc2)C(=O)NCC1(CCNC1)O
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)NCC1(O)CNCC1
• InChI: InChI=1S/C12H16N4O2S/c1-8-9(16-4-5-19-11(16)15-8)10(17)14-7-12(18)2-3-13-6-12/h4-5,13,18H,2-3,6-7H2,1H3,(H,14,17)
• InChIKey: HZLVYVCWMJVCRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-hydroxypyrrolidin-3-yl)methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC Traditional name: N-[(3-hydroxypyrrolidin-3-yl)methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• Synonyms: N-[(3-hydroxy-3-pyrrolidinyl)methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.93072
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.497794
• LogD (pH = 7.4): -4.089987
• Log P: -1.2635964
• Molar Refractivity: 83.4294 cm^3
• Polarizability: 27.29269 Å^3
• Polar Surface Area: 78.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.79
• LOG S: -1.92
• Polar Surface Area: 78.66 Å^2
• Rotatable Bonds: 3