N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}thian-4-amine

• ChemBase ID: 862996
• Molecular Formular: C19H24N2OS
• Molecular Mass: 328.47166
• Monoisotopic Mass: 328.1609344
• SMILES: c1(Oc2c(cccc2C)C)c(CNC2CCSCC2)cccn1
• Canonical SMILES: Cc1cccc(c1Oc1ncccc1CNC1CCSCC1)C
• InChI: InChI=1S/C19H24N2OS/c1-14-5-3-6-15(2)18(14)22-19-16(7-4-10-20-19)13-21-17-8-11-23-12-9-17/h3-7,10,17,21H,8-9,11-13H2,1-2H3
• InChIKey: KHYKGOFMHPXWMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}thian-4-amine
• IUPAC Traditional name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}thian-4-amine
• Synonyms: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}tetrahydro-2H-thiopyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1943457
• LogD (pH = 7.4): 2.561024
• Log P: 4.28817
• Molar Refractivity: 98.2389 cm^3
• Polarizability: 38.217422 Å^3
• Polar Surface Area: 34.15 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: 3.79
• LOG S: -4.41
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5