N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 575271
• Molecular Formular: C15H16N6O2S
• Molecular Mass: 344.39154
• Monoisotopic Mass: 344.10554478
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C15H16N6O2S/c22-14(12-9-21-3-6-24-15(21)19-12)16-8-11-7-13(18-10-17-11)20-1-4-23-5-2-20/h3,6-7,9-10H,1-2,4-5,8H2,(H,16,22)
• InChIKey: BQBPSGOEZFHPKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.065529
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.59485734
• LogD (pH = 7.4): 0.61952895
• Log P: 0.619853
• Molar Refractivity: 101.6868 cm^3
• Polarizability: 33.04118 Å^3
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.81
• LOG S: -2.4
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 4