N-(2-methoxyethyl)-5-(4-phenylazepane-1-carbonyl)pyridin-2-amine

• ChemBase ID: 397177
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)c1cnc(NCCOC)cc1
• Canonical SMILES: COCCNc1ccc(cn1)C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-26-15-12-22-20-10-9-19(16-23-20)21(25)24-13-5-8-18(11-14-24)17-6-3-2-4-7-17/h2-4,6-7,9-10,16,18H,5,8,11-15H2,1H3,(H,22,23)
• InChIKey: QQJINPDLYRDFTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-5-(4-phenylazepane-1-carbonyl)pyridin-2-amine
• IUPAC Traditional name: N-(2-methoxyethyl)-5-(4-phenylazepane-1-carbonyl)pyridin-2-amine
• Synonyms: N-(2-methoxyethyl)-5-[(4-phenyl-1-azepanyl)carbonyl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.29393
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.666611
• LogD (pH = 7.4): 2.7877786
• Log P: 2.789584
• Molar Refractivity: 105.7103 cm^3
• Polarizability: 39.532307 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.08
• LOG S: -4.98
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5