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

• ChemBase ID: 513127
• Molecular Formular: C14H20N4OS
• Molecular Mass: 292.3998
• Monoisotopic Mass: 292.13578228
• SMILES: s1c(nnc1CCNC(Cc1cc(OC)ccc1)C)N
• Canonical SMILES: COc1cccc(c1)CC(NCCc1nnc(s1)N)C
• InChI: InChI=1S/C14H20N4OS/c1-10(8-11-4-3-5-12(9-11)19-2)16-7-6-13-17-18-14(15)20-13/h3-5,9-10,16H,6-8H2,1-2H3,(H2,15,18)
• InChIKey: BNWLEHKLVMWCJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[1-(3-methoxyphenyl)propan-2-yl]amino}ethyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(2-{[1-(3-methoxyphenyl)propan-2-yl]amino}ethyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(2-{[2-(3-methoxyphenyl)-1-methylethyl]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): -1.4513971
• LogD (pH = 7.4): -0.501286
• Log P: 1.744182
• Molar Refractivity: 83.0869 cm^3
• Polarizability: 31.067585 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.01
• LOG S: -1.18
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 7