N-methyl-3-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}pyridin-2-amine

• ChemBase ID: 357432
• Molecular Formular: C17H23N3OS
• Molecular Mass: 317.44902
• Monoisotopic Mass: 317.15618337
• SMILES: c1(c(nccc1)NC)CN(Cc1cscc1)CC1OCCC1
• Canonical SMILES: CNc1ncccc1CN(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C17H23N3OS/c1-18-17-15(4-2-7-19-17)11-20(10-14-6-9-22-13-14)12-16-5-3-8-21-16/h2,4,6-7,9,13,16H,3,5,8,10-12H2,1H3,(H,18,19)
• InChIKey: FHBDGLYGUWQGJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}pyridin-2-amine
• IUPAC Traditional name: N-methyl-3-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}pyridin-2-amine
• Synonyms: N-methyl-3-{[(tetrahydrofuran-2-ylmethyl)(3-thienylmethyl)amino]methyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.70635366
• LogD (pH = 7.4): 2.3608708
• Log P: 2.6877098
• Molar Refractivity: 92.9242 cm^3
• Polarizability: 35.027447 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.0
• LOG S: -3.07
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 7