2-(1-cyclohexyl-5-{5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-6-yl}-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase ID: 649052
• Molecular Formular: C17H20N6O2S
• Molecular Mass: 372.4447
• Monoisotopic Mass: 372.13684491
• SMILES: c1(c2c(c3c(s2)nc[nH]c3=O)C)n(nc(n1)CC(=O)N)C1CCCCC1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1sc2c(c1C)c(=O)[nH]cn2)C1CCCCC1
• InChI: InChI=1S/C17H20N6O2S/c1-9-13-16(25)19-8-20-17(13)26-14(9)15-21-12(7-11(18)24)22-23(15)10-5-3-2-4-6-10/h8,10H,2-7H2,1H3,(H2,18,24)(H,19,20,25)
• InChIKey: FALXBSXJVBGEKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-cyclohexyl-5-{5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-6-yl}-1H-1,2,4-triazol-3-yl)acetamide
• IUPAC Traditional name: 2-(1-cyclohexyl-5-{5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl}-1,2,4-triazol-3-yl)acetamide
• Synonyms: 2-[1-cyclohexyl-5-(5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8023405
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7078022
• LogD (pH = 7.4): 1.7062867
• Log P: 1.7078521
• Molar Refractivity: 120.9744 cm^3
• Polarizability: 36.84516 Å^3
• Polar Surface Area: 115.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.47
• LOG S: -3.17
• Polar Surface Area: 119.55 Å^2
• Rotatable Bonds: 4