3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-{[3-(pyrrolidin-1-yl)phenyl]methyl}urea

• ChemBase ID: 672409
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: s1c(nnc1C(C)(C)C)NC(=O)NCc1cc(N2CCCC2)ccc1
• Canonical SMILES: O=C(Nc1nnc(s1)C(C)(C)C)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C18H25N5OS/c1-18(2,3)15-21-22-17(25-15)20-16(24)19-12-13-7-6-8-14(11-13)23-9-4-5-10-23/h6-8,11H,4-5,9-10,12H2,1-3H3,(H2,19,20,22,24)
• InChIKey: SSGNDDJMLUPNFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-{[3-(pyrrolidin-1-yl)phenyl]methyl}urea
• IUPAC Traditional name: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-{[3-(pyrrolidin-1-yl)phenyl]methyl}urea
• Synonyms: N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-N'-(3-pyrrolidin-1-ylbenzyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.328489
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6279306
• LogD (pH = 7.4): 3.7195027
• Log P: 3.7212985
• Molar Refractivity: 104.0242 cm^3
• Polarizability: 37.939327 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.08
• LOG S: -5.31
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5