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

• ChemBase ID: 668399
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)c1cnc(NC2CC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CC1)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C21H25N3O/c25-21(18-8-11-20(22-15-18)23-19-9-10-19)24-13-4-7-17(12-14-24)16-5-2-1-3-6-16/h1-3,5-6,8,11,15,17,19H,4,7,9-10,12-14H2,(H,22,23)
• InChIKey: NLOZAAUDAIDTQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.181859
• LogD (pH = 7.4): 3.3003645
• Log P: 3.3021238
• Molar Refractivity: 101.878 cm^3
• Polarizability: 38.116325 Å^3
• Polar Surface Area: 45.23 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: 3.58
• LOG S: -5.61
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4