3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-1-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)urea

• ChemBase ID: 353587
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: s1c(nnc1C(CC)(C)C)NC(=O)NC1CC(=O)Nc2c1cccc2
• Canonical SMILES: CCC(c1nnc(s1)NC(=O)NC1CC(=O)Nc2c1cccc2)(C)C
• InChI: InChI=1S/C17H21N5O2S/c1-4-17(2,3)14-21-22-16(25-14)20-15(24)19-12-9-13(23)18-11-8-6-5-7-10(11)12/h5-8,12H,4,9H2,1-3H3,(H,18,23)(H2,19,20,22,24)
• InChIKey: GGWWHPCPLRFJEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-1-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)urea
• IUPAC Traditional name: 3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)urea
• Synonyms: N-[5-(1,1-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-N'-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.319532
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.887838
• LogD (pH = 7.4): 2.8873487
• Log P: 2.887845
• Molar Refractivity: 99.3291 cm^3
• Polarizability: 36.196907 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.88
• LOG S: -4.28
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 4