N-(1,3-benzothiazol-2-ylmethyl)-N,2-dimethyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase ID: 566651
• Molecular Formular: C16H14N6O2S
• Molecular Mass: 354.38636
• Monoisotopic Mass: 354.08989472
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: Cc1nn2c(n1)[nH]cc(c2=O)C(=O)N(Cc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C16H14N6O2S/c1-9-18-16-17-7-10(15(24)22(16)20-9)14(23)21(2)8-13-19-11-5-3-4-6-12(11)25-13/h3-7H,8H2,1-2H3,(H,17,18,20)
• InChIKey: ZFVNXXGDHPCITC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-ylmethyl)-N,2-dimethyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-ylmethyl)-N,2-dimethyl-7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• Synonyms: N-(1,3-benzothiazol-2-ylmethyl)-N,2-dimethyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.969395
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1856315
• LogD (pH = 7.4): 2.1845703
• Log P: 2.1856995
• Molar Refractivity: 93.5456 cm^3
• Polarizability: 35.428356 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.01
• LOG S: -2.65
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 3