3-(1-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 566322
• Molecular Formular: C16H16N6OS
• Molecular Mass: 340.40284
• Monoisotopic Mass: 340.11063016
• SMILES: n12c(sc(n1)C(n1c(=O)c3c(nc1)cccc3)C)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)C(n1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C16H16N6OS/c1-3-6-13-18-19-16-22(13)20-14(24-16)10(2)21-9-17-12-8-5-4-7-11(12)15(21)23/h4-5,7-10H,3,6H2,1-2H3
• InChIKey: MNWNGQCUQLYVSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(1-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)quinazolin-4-one
• Synonyms: 3-[1-(3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.431769
• LogD (pH = 7.4): 2.4319878
• Log P: 2.4319906
• Molar Refractivity: 115.6655 cm^3
• Polarizability: 33.671497 Å^3
• Polar Surface Area: 75.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.3
• LOG S: -3.65
• Polar Surface Area: 77.97 Å^2
• Rotatable Bonds: 4