2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase ID: 543998
• Molecular Formular: C16H21N7OS
• Molecular Mass: 359.44924
• Monoisotopic Mass: 359.15282933
• SMILES: c12n(nc(n1)CC(=O)Nc1sc(nn1)C(CCC)C)c(cc(n2)C)C
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)Cc1nn2c(n1)nc(cc2C)C)C
• InChI: InChI=1S/C16H21N7OS/c1-5-6-9(2)14-20-21-16(25-14)19-13(24)8-12-18-15-17-10(3)7-11(4)23(15)22-12/h7,9H,5-6,8H2,1-4H3,(H,19,21,24)
• InChIKey: CJVQAUGTIZWECU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC Traditional name: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
• Synonyms: 2-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.368238
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0328238
• LogD (pH = 7.4): 3.03238
• Log P: 3.032831
• Molar Refractivity: 110.2405 cm^3
• Polarizability: 35.652657 Å^3
• Polar Surface Area: 97.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.31
• LOG S: -3.79
• Polar Surface Area: 97.96 Å^2
• Rotatable Bonds: 6