4-hydroxy-N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 745453
• Molecular Formular: C15H14N8O2S
• Molecular Mass: 370.38906
• Monoisotopic Mass: 370.09604273
• SMILES: c12nc(cn1ccs2)C(NC(=O)c1c(nc(nc1)Cn1ncnc1)O)C
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)NC(c1cn2c(n1)scc2)C
• InChI: InChI=1S/C15H14N8O2S/c1-9(11-5-22-2-3-26-15(22)20-11)19-13(24)10-4-17-12(21-14(10)25)6-23-8-16-7-18-23/h2-5,7-9H,6H2,1H3,(H,19,24)(H,17,21,25)
• InChIKey: VANIBDHQGLBBBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.77121
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.143952
• LogD (pH = 7.4): 1.1524198
• Log P: 1.1527115
• Molar Refractivity: 117.2313 cm^3
• Polarizability: 34.36982 Å^3
• Polar Surface Area: 123.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.98
• LOG S: -2.74
• Polar Surface Area: 123.12 Å^2
• Rotatable Bonds: 5