(1-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methyl}pyrrolidin-3-yl)methanamine

• ChemBase ID: 683741
• Molecular Formular: C17H24N4
• Molecular Mass: 284.39926
• Monoisotopic Mass: 284.20009679
• SMILES: c1(c(n(c(c1)C)c1cnccc1)C)CN1CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)Cc1cc(n(c1C)c1cccnc1)C
• InChI: InChI=1S/C17H24N4/c1-13-8-16(12-20-7-5-15(9-18)11-20)14(2)21(13)17-4-3-6-19-10-17/h3-4,6,8,10,15H,5,7,9,11-12,18H2,1-2H3
• InChIKey: JPLWCFXQVUPXIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methyl}pyrrolidin-3-yl)methanamine
• IUPAC Traditional name: (1-{[2,5-dimethyl-1-(pyridin-3-yl)pyrrol-3-yl]methyl}pyrrolidin-3-yl)methanamine
• Synonyms: ({1-[(2,5-dimethyl-1-pyridin-3-yl-1H-pyrrol-3-yl)methyl]pyrrolidin-3-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.8198285
• LogD (pH = 7.4): -2.5688007
• Log P: 1.326378
• Molar Refractivity: 97.9956 cm^3
• Polarizability: 34.356888 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.49
• LOG S: -1.54
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 4