3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(pyridin-3-ylmethyl)urea

• ChemBase ID: 840761
• Molecular Formular: C13H17N5OS
• Molecular Mass: 291.37198
• Monoisotopic Mass: 291.11538119
• SMILES: s1c(nnc1C(C)(C)C)NC(=O)NCc1cnccc1
• Canonical SMILES: O=C(Nc1nnc(s1)C(C)(C)C)NCc1cccnc1
• InChI: InChI=1S/C13H17N5OS/c1-13(2,3)10-17-18-12(20-10)16-11(19)15-8-9-5-4-6-14-7-9/h4-7H,8H2,1-3H3,(H2,15,16,18,19)
• InChIKey: YYCPVGZGAUMYDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(pyridin-3-ylmethyl)urea
• IUPAC Traditional name: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(pyridin-3-ylmethyl)urea
• Synonyms: N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-N'-(pyridin-3-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.328394
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9172835
• LogD (pH = 7.4): 1.9882853
• Log P: 1.9897846
• Molar Refractivity: 79.8977 cm^3
• Polarizability: 29.295889 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.79
• LOG S: -1.55
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 4