N-[3-(methylamino)propyl]-5-(4-phenylazepane-1-carbonyl)pyridin-2-amine

• ChemBase ID: 842960
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)c1cnc(NCCCNC)cc1
• Canonical SMILES: CNCCCNc1ccc(cn1)C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-23-13-6-14-24-21-11-10-20(17-25-21)22(27)26-15-5-9-19(12-16-26)18-7-3-2-4-8-18/h2-4,7-8,10-11,17,19,23H,5-6,9,12-16H2,1H3,(H,24,25)
• InChIKey: DFNIIETWEYJAGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylamino)propyl]-5-(4-phenylazepane-1-carbonyl)pyridin-2-amine
• IUPAC Traditional name: N-[3-(methylamino)propyl]-5-(4-phenylazepane-1-carbonyl)pyridin-2-amine
• Synonyms: N-methyl-N'-{5-[(4-phenylazepan-1-yl)carbonyl]pyridin-2-yl}propane-1,3-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.82414
• LogD (pH = 7.4): -0.15080915
• Log P: 2.5321157
• Molar Refractivity: 112.2566 cm^3
• Polarizability: 42.218403 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.8
• LOG S: -4.26
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7