3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(1-ethyl-5-oxopyrrolidin-3-yl)urea

• ChemBase ID: 680572
• Molecular Formular: C13H21N5O2S
• Molecular Mass: 311.40314
• Monoisotopic Mass: 311.14159594
• SMILES: s1c(nnc1C(C)(C)C)NC(=O)NC1CC(=O)N(C1)CC
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)Nc1nnc(s1)C(C)(C)C
• InChI: InChI=1S/C13H21N5O2S/c1-5-18-7-8(6-9(18)19)14-11(20)15-12-17-16-10(21-12)13(2,3)4/h8H,5-7H2,1-4H3,(H2,14,15,17,20)
• InChIKey: ZIROJMGTDLTPBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.327717
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0834327
• LogD (pH = 7.4): 1.0829525
• Log P: 1.0834396
• Molar Refractivity: 82.2914 cm^3
• Polarizability: 30.359732 Å^3
• Polar Surface Area: 87.22 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: 2.36
• LOG S: -3.49
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4