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

• ChemBase ID: 681868
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)c1cnc(NCCCN(C)C)cc1
• Canonical SMILES: CN(CCCNc1ccc(cn1)C(=O)N1CCCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C23H32N4O/c1-26(2)15-7-14-24-22-12-11-21(18-25-22)23(28)27-16-6-10-20(13-17-27)19-8-4-3-5-9-19/h3-5,8-9,11-12,18,20H,6-7,10,13-17H2,1-2H3,(H,24,25)
• InChIKey: GTOIGOXMBCXWSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-5-(4-phenylazepane-1-carbonyl)pyridin-2-amine
• IUPAC Traditional name: N-[3-(dimethylamino)propyl]-5-(4-phenylazepane-1-carbonyl)pyridin-2-amine
• Synonyms: N,N-dimethyl-N'-{5-[(4-phenyl-1-azepanyl)carbonyl]-2-pyridinyl}-1,3-propanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5681998
• LogD (pH = 7.4): 0.9244243
• Log P: 2.9151635
• Molar Refractivity: 117.5513 cm^3
• Polarizability: 44.062748 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.76
• LOG S: -4.68
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6