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

• ChemBase ID: 645912
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)c1cnc(NCCNC)cc1
• Canonical SMILES: CNCCNc1ccc(cn1)C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-22-12-13-23-20-10-9-19(16-24-20)21(26)25-14-5-8-18(11-15-25)17-6-3-2-4-7-17/h2-4,6-7,9-10,16,18,22H,5,8,11-15H2,1H3,(H,23,24)
• InChIKey: DIUDNAPJMAVGFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(methylamino)ethyl]-5-(4-phenylazepane-1-carbonyl)pyridin-2-amine
• IUPAC Traditional name: N-[2-(methylamino)ethyl]-5-(4-phenylazepane-1-carbonyl)pyridin-2-amine
• Synonyms: N-methyl-N'-{5-[(4-phenylazepan-1-yl)carbonyl]pyridin-2-yl}ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.70567185
• LogD (pH = 7.4): 0.379152
• Log P: 2.4721558
• Molar Refractivity: 107.3912 cm^3
• Polarizability: 40.37425 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.47
• LOG S: -3.88
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6