[2-(azepan-1-yl)ethyl](ethyl){[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase ID: 553343
• Molecular Formular: C20H30N4
• Molecular Mass: 326.479
• Monoisotopic Mass: 326.24704698
• SMILES: n1(c(CN(CCN2CCCCCC2)CC)ccc1)c1cnccc1
• Canonical SMILES: CCN(Cc1cccn1c1cccnc1)CCN1CCCCCC1
• InChI: InChI=1S/C20H30N4/c1-2-22(15-16-23-12-5-3-4-6-13-23)18-20-10-8-14-24(20)19-9-7-11-21-17-19/h7-11,14,17H,2-6,12-13,15-16,18H2,1H3
• InChIKey: UAIOUIZEKAULGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(azepan-1-yl)ethyl](ethyl){[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC Traditional name: [2-(azepan-1-yl)ethyl](ethyl){[1-(pyridin-3-yl)pyrrol-2-yl]methyl}amine
• Synonyms: (2-azepan-1-ylethyl)ethyl[(1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6748428
• LogD (pH = 7.4): 0.81602
• Log P: 3.2488773
• Molar Refractivity: 111.5844 cm^3
• Polarizability: 40.059902 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.45
• LOG S: -4.37
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 7