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

• ChemBase ID: 865090
• Molecular Formular: C14H20N4S
• Molecular Mass: 276.4004
• Monoisotopic Mass: 276.14086766
• SMILES: s1c(nnc1CCNC(CCc1ccccc1)C)N
• Canonical SMILES: CC(CCc1ccccc1)NCCc1nnc(s1)N
• InChI: InChI=1S/C14H20N4S/c1-11(7-8-12-5-3-2-4-6-12)16-10-9-13-17-18-14(15)19-13/h2-6,11,16H,7-10H2,1H3,(H2,15,18)
• InChIKey: DRNUEHAYWWPURH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(4-phenylbutan-2-yl)amino]ethyl}-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-{2-[(4-phenylbutan-2-yl)amino]ethyl}-1,3,4-thiadiazol-2-amine
• Synonyms: 5-{2-[(1-methyl-3-phenylpropyl)amino]ethyl}-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.976211
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8583544
• LogD (pH = 7.4): 0.012096364
• Log P: 2.346422
• Molar Refractivity: 81.2247 cm^3
• Polarizability: 30.382338 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.62
• LOG S: -1.59
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 7