N-[2-(dimethylamino)ethyl]-5-(4-phenylazepane-1-carbonyl)pyridin-2-amine

• ChemBase ID: 431947
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)c1cnc(NCCN(C)C)cc1
• Canonical SMILES: CN(CCNc1ccc(cn1)C(=O)N1CCCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C22H30N4O/c1-25(2)16-13-23-21-11-10-20(17-24-21)22(27)26-14-6-9-19(12-15-26)18-7-4-3-5-8-18/h3-5,7-8,10-11,17,19H,6,9,12-16H2,1-2H3,(H,23,24)
• InChIKey: NTJRQXZHANFOKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-5-(4-phenylazepane-1-carbonyl)pyridin-2-amine
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-5-(4-phenylazepane-1-carbonyl)pyridin-2-amine
• Synonyms: N,N-dimethyl-N'-{5-[(4-phenyl-1-azepanyl)carbonyl]-2-pyridinyl}-1,2-ethanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.22140753
• LogD (pH = 7.4): 1.477485
• Log P: 2.8552039
• Molar Refractivity: 112.6859 cm^3
• Polarizability: 42.218365 Å^3
• Polar Surface Area: 48.47 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: 3.43
• LOG S: -4.27
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5