1-(2-methylpyridin-4-yl)-4-[2-(methylsulfanyl)pyridine-3-carbonyl]-1,4-diazepane

• ChemBase ID: 327748
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: C(=O)(c1c(nccc1)SC)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C18H22N4OS/c1-14-13-15(6-8-19-14)21-9-4-10-22(12-11-21)18(23)16-5-3-7-20-17(16)24-2/h3,5-8,13H,4,9-12H2,1-2H3
• InChIKey: NAZGZQOOLFJPDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpyridin-4-yl)-4-[2-(methylsulfanyl)pyridine-3-carbonyl]-1,4-diazepane
• IUPAC Traditional name: 1-(2-methylpyridin-4-yl)-4-[2-(methylsulfanyl)pyridine-3-carbonyl]-1,4-diazepane
• Synonyms: 1-(2-methyl-4-pyridinyl)-4-{[2-(methylthio)-3-pyridinyl]carbonyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.53992546
• LogD (pH = 7.4): 0.73514533
• Log P: 1.9881377
• Molar Refractivity: 99.6939 cm^3
• Polarizability: 37.24381 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.58
• LOG S: -3.05
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3