3-{[(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}-N-methylpyridin-2-amine

• ChemBase ID: 602800
• Molecular Formular: C16H23N3OS
• Molecular Mass: 305.43832
• Monoisotopic Mass: 305.15618337
• SMILES: c1(c(ccs1)C)CN(Cc1c(nccc1)NC)CCOC
• Canonical SMILES: COCCN(Cc1sccc1C)Cc1cccnc1NC
• InChI: InChI=1S/C16H23N3OS/c1-13-6-10-21-15(13)12-19(8-9-20-3)11-14-5-4-7-18-16(14)17-2/h4-7,10H,8-9,11-12H2,1-3H3,(H,17,18)
• InChIKey: BULBTEGNGPJCJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}-N-methylpyridin-2-amine
• IUPAC Traditional name: 3-{[(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}-N-methylpyridin-2-amine
• Synonyms: 3-({(2-methoxyethyl)[(3-methyl-2-thienyl)methyl]amino}methyl)-N-methylpyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.52503586
• LogD (pH = 7.4): 2.299642
• Log P: 2.8680062
• Molar Refractivity: 90.5383 cm^3
• Polarizability: 33.83301 Å^3
• Polar Surface Area: 37.39 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: 2.87
• LOG S: -2.87
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 8