1-(4-methoxybenzenesulfonyl)-N-(pyrimidin-2-yl)azepan-3-amine

• ChemBase ID: 327265
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S(=O)(=O)(N1CC(Nc2ncccn2)CCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCCCC(C1)Nc1ncccn1
• InChI: InChI=1S/C17H22N4O3S/c1-24-15-6-8-16(9-7-15)25(22,23)21-12-3-2-5-14(13-21)20-17-18-10-4-11-19-17/h4,6-11,14H,2-3,5,12-13H2,1H3,(H,18,19,20)
• InChIKey: KJYZHMMPJIAXOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxybenzenesulfonyl)-N-(pyrimidin-2-yl)azepan-3-amine
• IUPAC Traditional name: 1-(4-methoxybenzenesulfonyl)-N-(pyrimidin-2-yl)azepan-3-amine
• Synonyms: 1-[(4-methoxyphenyl)sulfonyl]-N-pyrimidin-2-ylazepan-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.651186
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8057145
• LogD (pH = 7.4): 1.8088255
• Log P: 1.8088653
• Molar Refractivity: 97.1778 cm^3
• Polarizability: 37.413296 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.93
• LOG S: -4.34
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 4