1-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]urea

• ChemBase ID: 569502
• Molecular Formular: C15H19N7OS
• Molecular Mass: 345.42266
• Monoisotopic Mass: 345.13717926
• SMILES: n1c([nH]c2c1cc(NC(=O)NCCc1sc(nn1)N)cc2)C(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc([nH]2)C(C)C)NCCc1nnc(s1)N
• InChI: InChI=1S/C15H19N7OS/c1-8(2)13-19-10-4-3-9(7-11(10)20-13)18-15(23)17-6-5-12-21-22-14(16)24-12/h3-4,7-8H,5-6H2,1-2H3,(H2,16,22)(H,19,20)(H2,17,18,23)
• InChIKey: XYRWUYMWACHHDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]urea
• IUPAC Traditional name: 1-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-(2-isopropyl-1H-1,3-benzodiazol-5-yl)urea
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-(2-isopropyl-1H-benzimidazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.344486
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.83272094
• LogD (pH = 7.4): 1.4017699
• Log P: 1.4189543
• Molar Refractivity: 95.1909 cm^3
• Polarizability: 35.60742 Å^3
• Polar Surface Area: 121.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.28
• LOG S: -2.8
• Polar Surface Area: 121.61 Å^2
• Rotatable Bonds: 5