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

• ChemBase ID: 480777
• Molecular Formular: C13H16N4S
• Molecular Mass: 260.35794
• Monoisotopic Mass: 260.10956753
• SMILES: s1c(nnc1CCNC1Cc2c(C1)cccc2)N
• Canonical SMILES: Nc1nnc(s1)CCNC1Cc2c(C1)cccc2
• InChI: InChI=1S/C13H16N4S/c14-13-17-16-12(18-13)5-6-15-11-7-9-3-1-2-4-10(9)8-11/h1-4,11,15H,5-8H2,(H2,14,17)
• InChIKey: JVBODIUMOPTNGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(2,3-dihydro-1H-inden-2-yl)amino]ethyl}-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[2-(2,3-dihydro-1H-inden-2-ylamino)ethyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-[2-(2,3-dihydro-1H-inden-2-ylamino)ethyl]-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.976206
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6038845
• LogD (pH = 7.4): -0.60428554
• Log P: 1.5849339
• Molar Refractivity: 75.1847 cm^3
• Polarizability: 27.736767 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.66
• LOG S: -0.66
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 4