3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase ID: 746994
• Molecular Formular: C15H18N6O2S
• Molecular Mass: 346.40742
• Monoisotopic Mass: 346.12119485
• SMILES: N1(c2c(cc(NC(=O)NCc3sc(nn3)N)cc2)C)C(=O)CCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)N1CCCC1=O)NCc1nnc(s1)N
• InChI: InChI=1S/C15H18N6O2S/c1-9-7-10(4-5-11(9)21-6-2-3-13(21)22)18-15(23)17-8-12-19-20-14(16)24-12/h4-5,7H,2-3,6,8H2,1H3,(H2,16,20)(H2,17,18,23)
• InChIKey: ONRSOXCRYOKSJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC Traditional name: 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea
• Synonyms: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-N'-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.548166
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.37129474
• LogD (pH = 7.4): 0.37129688
• Log P: 0.3712972
• Molar Refractivity: 93.8543 cm^3
• Polarizability: 33.685318 Å^3
• Polar Surface Area: 113.24 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: 0.54
• LOG S: -2.19
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 4