2-[(dimethylamino)methyl]-N-[5-methoxy-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 583828
• Molecular Formular: C15H17N7O2S
• Molecular Mass: 359.40618
• Monoisotopic Mass: 359.11644382
• SMILES: c1(nc(sc1)CN(C)C)C(=O)Nc1c(n2nnnc2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)c1csc(n1)CN(C)C)n1cnnn1
• InChI: InChI=1S/C15H17N7O2S/c1-21(2)7-14-17-12(8-25-14)15(23)18-11-6-10(24-3)4-5-13(11)22-9-16-19-20-22/h4-6,8-9H,7H2,1-3H3,(H,18,23)
• InChIKey: MJZDTTQTCAQFEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methyl]-N-[5-methoxy-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-[(dimethylamino)methyl]-N-[5-methoxy-2-(1,2,3,4-tetrazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-[(dimethylamino)methyl]-N-[5-methoxy-2-(1H-tetrazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.30815
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.30461928
• LogD (pH = 7.4): 0.98217326
• Log P: 1.0040901
• Molar Refractivity: 97.6957 cm^3
• Polarizability: 35.693756 Å^3
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.22
• LOG S: -2.86
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 6