5-(4-phenylazepane-1-carbonyl)-N-(pyridin-3-ylmethyl)pyridin-2-amine

• ChemBase ID: 346916
• Molecular Formular: C24H26N4O
• Molecular Mass: 386.48944
• Monoisotopic Mass: 386.21066147
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)c1cnc(NCc2cnccc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1cccnc1)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C24H26N4O/c29-24(28-14-5-9-21(12-15-28)20-7-2-1-3-8-20)22-10-11-23(27-18-22)26-17-19-6-4-13-25-16-19/h1-4,6-8,10-11,13,16,18,21H,5,9,12,14-15,17H2,(H,26,27)
• InChIKey: KSDFVBXFSMEQOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-phenylazepane-1-carbonyl)-N-(pyridin-3-ylmethyl)pyridin-2-amine
• IUPAC Traditional name: 5-(4-phenylazepane-1-carbonyl)-N-(pyridin-3-ylmethyl)pyridin-2-amine
• Synonyms: 5-[(4-phenyl-1-azepanyl)carbonyl]-N-(3-pyridinylmethyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.976437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1538353
• LogD (pH = 7.4): 3.340641
• Log P: 3.34336
• Molar Refractivity: 117.1225 cm^3
• Polarizability: 43.858646 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.17
• LOG S: -6.0
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5