4-methyl-N-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 677997
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: C(=O)(N1CCN(CCC1)C)Nc1ccc(SCCc2ncccc2)cc1
• Canonical SMILES: CN1CCCN(CC1)C(=O)Nc1ccc(cc1)SCCc1ccccn1
• InChI: InChI=1S/C20H26N4OS/c1-23-12-4-13-24(15-14-23)20(25)22-18-6-8-19(9-7-18)26-16-10-17-5-2-3-11-21-17/h2-3,5-9,11H,4,10,12-16H2,1H3,(H,22,25)
• InChIKey: XYBZQYFAWFLXCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-methyl-N-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)-1,4-diazepane-1-carboxamide
• Synonyms: 4-methyl-N-{4-[(2-pyridin-2-ylethyl)thio]phenyl}-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.17
• LOG S: -2.46
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 109.7476 cm^3
• Polarizability: 41.69567 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.446804
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1672932
• LogD (pH = 7.4): 1.8634951
• Log P: 2.5815666