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

• ChemBase ID: 694109
• Molecular Formular: C17H22N6OS
• Molecular Mass: 358.46118
• Monoisotopic Mass: 358.15758035
• SMILES: c12n(nc(n1)CC(=O)NC(c1nc(c(s1)C)C)CC)c(cc(n2)C)C
• Canonical SMILES: CCC(c1sc(c(n1)C)C)NC(=O)Cc1nc2n(n1)c(C)cc(n2)C
• InChI: InChI=1S/C17H22N6OS/c1-6-13(16-19-11(4)12(5)25-16)20-15(24)8-14-21-17-18-9(2)7-10(3)23(17)22-14/h7,13H,6,8H2,1-5H3,(H,20,24)
• InChIKey: QRJULZXVGWOYBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.649202
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9031405
• LogD (pH = 7.4): 2.903649
• Log P: 2.903658
• Molar Refractivity: 108.8472 cm^3
• Polarizability: 36.397503 Å^3
• Polar Surface Area: 85.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.6
• LOG S: -3.18
• Polar Surface Area: 85.07 Å^2
• Rotatable Bonds: 5