N-butyl-2-{9-oxo-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-2-yl}-N-(thiophen-3-ylmethyl)acetamide

• ChemBase ID: 587068
• Molecular Formular: C20H25N5O2S
• Molecular Mass: 399.5098
• Monoisotopic Mass: 399.17289607
• SMILES: n12c(nc(n2)CC(=O)N(Cc2cscc2)CCCC)[nH]c2c(c1=O)CCCC2
• Canonical SMILES: CCCCN(C(=O)Cc1nn2c(n1)[nH]c1c(c2=O)CCCC1)Cc1cscc1
• InChI: InChI=1S/C20H25N5O2S/c1-2-3-9-24(12-14-8-10-28-13-14)18(26)11-17-22-20-21-16-7-5-4-6-15(16)19(27)25(20)23-17/h8,10,13H,2-7,9,11-12H2,1H3,(H,21,22,23)
• InChIKey: NJUUOPRFVHDFGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-2-{9-oxo-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-2-yl}-N-(thiophen-3-ylmethyl)acetamide
• IUPAC Traditional name: N-butyl-2-{9-oxo-4H,5H,6H,7H,8H-[1,2,4]triazolo[3,2-b]quinazolin-2-yl}-N-(thiophen-3-ylmethyl)acetamide
• Synonyms: N-butyl-2-(9-oxo-4,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazolin-2-yl)-N-(3-thienylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.403139
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1608615
• LogD (pH = 7.4): 4.1604505
• Log P: 4.1608667
• Molar Refractivity: 111.8961 cm^3
• Polarizability: 41.02117 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.23
• LOG S: -3.16
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 7