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

• ChemBase ID: 774212
• Molecular Formular: C14H17N5OS
• Molecular Mass: 303.38268
• Monoisotopic Mass: 303.11538119
• SMILES: s1c(nnc1CCNC(=O)Nc1cc2c(cc1)CCC2)N
• Canonical SMILES: O=C(Nc1ccc2c(c1)CCC2)NCCc1nnc(s1)N
• InChI: InChI=1S/C14H17N5OS/c15-13-19-18-12(21-13)6-7-16-14(20)17-11-5-4-9-2-1-3-10(9)8-11/h4-5,8H,1-3,6-7H2,(H2,15,19)(H2,16,17,20)
• InChIKey: FAQFLCNMSYMWFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.729043
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7737908
• LogD (pH = 7.4): 1.7737944
• Log P: 1.7737947
• Molar Refractivity: 85.5195 cm^3
• Polarizability: 30.51161 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.16
• LOG S: -3.26
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 4