5-({ethyl[2-(pyridin-2-yl)ethyl]amino}methyl)-N-phenyl-1,3-thiazol-2-amine

• ChemBase ID: 474532
• Molecular Formular: C19H22N4S
• Molecular Mass: 338.46978
• Monoisotopic Mass: 338.15651772
• SMILES: c1(ncc(s1)CN(CCc1ncccc1)CC)Nc1ccccc1
• Canonical SMILES: CCN(Cc1cnc(s1)Nc1ccccc1)CCc1ccccn1
• InChI: InChI=1S/C19H22N4S/c1-2-23(13-11-16-8-6-7-12-20-16)15-18-14-21-19(24-18)22-17-9-4-3-5-10-17/h3-10,12,14H,2,11,13,15H2,1H3,(H,21,22)
• InChIKey: BVDBYDNOKHCYGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({ethyl[2-(pyridin-2-yl)ethyl]amino}methyl)-N-phenyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-({ethyl[2-(pyridin-2-yl)ethyl]amino}methyl)-N-phenyl-1,3-thiazol-2-amine
• Synonyms: 5-{[ethyl(2-pyridin-2-ylethyl)amino]methyl}-N-phenyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2998295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2374665
• LogD (pH = 7.4): 3.0128438
• Log P: 4.0121436
• Molar Refractivity: 98.9342 cm^3
• Polarizability: 38.18574 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.98
• LOG S: -2.75
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 8