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

• ChemBase ID: 477849
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: n12c(nc(n2)CC(=O)N(CC(C)C)C(C)C)[nH]c2c(c1=O)CCCC2
• Canonical SMILES: CC(CN(C(=O)Cc1nn2c(n1)[nH]c1c(c2=O)CCCC1)C(C)C)C
• InChI: InChI=1S/C18H27N5O2/c1-11(2)10-22(12(3)4)16(24)9-15-20-18-19-14-8-6-5-7-13(14)17(25)23(18)21-15/h11-12H,5-10H2,1-4H3,(H,19,20,21)
• InChIKey: OSICBTKVXRXEKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.403139
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4184597
• LogD (pH = 7.4): 3.4180489
• Log P: 3.418465
• Molar Refractivity: 99.2157 cm^3
• Polarizability: 36.444168 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -4.19
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 5