5-{2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl}-1,3,4-thiadiazol-2-amine

• ChemBase ID: 748351
• Molecular Formular: C15H20N4OS
• Molecular Mass: 304.4105
• Monoisotopic Mass: 304.13578228
• SMILES: s1c(nnc1CCNC1Cc2c(ccc(c2)OC)CC1)N
• Canonical SMILES: COc1ccc2c(c1)CC(CC2)NCCc1nnc(s1)N
• InChI: InChI=1S/C15H20N4OS/c1-20-13-5-3-10-2-4-12(8-11(10)9-13)17-7-6-14-18-19-15(16)21-14/h3,5,9,12,17H,2,4,6-8H2,1H3,(H2,16,19)
• InChIKey: TUUBTCHUBFAUBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl}-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-{2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl}-1,3,4-thiadiazol-2-amine
• Synonyms: 5-{2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl}-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.976209
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3330271
• LogD (pH = 7.4): -0.4633649
• Log P: 1.8718313
• Molar Refractivity: 86.2489 cm^3
• Polarizability: 32.10525 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.14
• LOG S: -1.39
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 5