3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]urea

• ChemBase ID: 548194
• Molecular Formular: C13H12N6O2S
• Molecular Mass: 316.33838
• Monoisotopic Mass: 316.07424465
• SMILES: c1(sc(nn1)C)NC(=O)NCc1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: O=C(Nc1nnc(s1)C)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C13H12N6O2S/c1-7-18-19-13(22-7)17-12(21)14-6-10-15-9-5-3-2-4-8(9)11(20)16-10/h2-5H,6H2,1H3,(H,15,16,20)(H2,14,17,19,21)
• InChIKey: QPFSFOUTJIQWCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]urea
• IUPAC Traditional name: 3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
• Synonyms: N-(5-methyl-1,3,4-thiadiazol-2-yl)-N'-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.571111
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.15774958
• LogD (pH = 7.4): 0.15564694
• Log P: 0.15821706
• Molar Refractivity: 84.5704 cm^3
• Polarizability: 29.429699 Å^3
• Polar Surface Area: 108.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.12
• LOG S: -2.92
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 3