N-[4-(ethylsulfanyl)phenyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 735417
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)Nc1ccc(SCC)cc1
• Canonical SMILES: CCSc1ccc(cc1)NC(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C20H26N4OS/c1-3-26-18-7-5-17(6-8-18)22-20(25)24-12-4-11-23(13-14-24)19-9-10-21-15-16(19)2/h5-10,15H,3-4,11-14H2,1-2H3,(H,22,25)
• InChIKey: SPQNVSRBAYIHBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(ethylsulfanyl)phenyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-[4-(ethylsulfanyl)phenyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• Synonyms: N-[4-(ethylthio)phenyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.449341
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3154926
• LogD (pH = 7.4): 2.3756917
• Log P: 3.2999585
• Molar Refractivity: 111.2461 cm^3
• Polarizability: 41.301636 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.95
• LOG S: -4.42
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4