N-benzyl-N-methyl-3-{[(thian-4-yl)amino]methyl}pyridin-2-amine

• ChemBase ID: 617776
• Molecular Formular: C19H25N3S
• Molecular Mass: 327.4869
• Monoisotopic Mass: 327.17691882
• SMILES: c1(N(Cc2ccccc2)C)c(CNC2CCSCC2)cccn1
• Canonical SMILES: CN(c1ncccc1CNC1CCSCC1)Cc1ccccc1
• InChI: InChI=1S/C19H25N3S/c1-22(15-16-6-3-2-4-7-16)19-17(8-5-11-20-19)14-21-18-9-12-23-13-10-18/h2-8,11,18,21H,9-10,12-15H2,1H3
• InChIKey: HMTGHBZQGONOLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-methyl-3-{[(thian-4-yl)amino]methyl}pyridin-2-amine
• IUPAC Traditional name: N-benzyl-N-methyl-3-[(thian-4-ylamino)methyl]pyridin-2-amine
• Synonyms: N-benzyl-N-methyl-3-[(tetrahydro-2H-thiopyran-4-ylamino)methyl]-2-pyridinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 1
• Log P: 3.18
• LOG S: -3.83
• Polar Surface Area: 28.16 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4333277
• LogD (pH = 7.4): 1.7861254
• Log P: 3.593557
• Molar Refractivity: 100.9569 cm^3
• Polarizability: 38.786045 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 6