N-(3-methoxyphenyl)-5-{[methyl(pyridin-3-ylmethyl)amino]methyl}-1,3-thiazol-2-amine

• ChemBase ID: 336455
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: c1(ncc(s1)CN(Cc1cnccc1)C)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Nc1ncc(s1)CN(Cc1cccnc1)C
• InChI: InChI=1S/C18H20N4OS/c1-22(12-14-5-4-8-19-10-14)13-17-11-20-18(24-17)21-15-6-3-7-16(9-15)23-2/h3-11H,12-13H2,1-2H3,(H,20,21)
• InChIKey: PWRDJBUSLTVTQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.861853
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4541975
• LogD (pH = 7.4): 2.9575217
• Log P: 3.17918
• Molar Refractivity: 96.4716 cm^3
• Polarizability: 37.08683 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.06
• LOG S: -1.99
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 7