3-{[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amino]methyl}pyridin-2-amine

• ChemBase ID: 353219
• Molecular Formular: C15H16N4S2
• Molecular Mass: 316.44434
• Monoisotopic Mass: 316.08163853
• SMILES: n1c(scc1CN(Cc1c(nccc1)N)C)c1sccc1
• Canonical SMILES: CN(Cc1cccnc1N)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C15H16N4S2/c1-19(8-11-4-2-6-17-14(11)16)9-12-10-21-15(18-12)13-5-3-7-20-13/h2-7,10H,8-9H2,1H3,(H2,16,17)
• InChIKey: OAKIPECXUBVABG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amino]methyl}pyridin-2-amine
• IUPAC Traditional name: 3-{[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amino]methyl}pyridin-2-amine
• Synonyms: 3-[(methyl{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}amino)methyl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6950797
• LogD (pH = 7.4): 2.691872
• Log P: 2.729158
• Molar Refractivity: 98.748 cm^3
• Polarizability: 33.93314 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -2.95
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 5