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

• ChemBase ID: 480441
• Molecular Formular: C15H19ClN4
• Molecular Mass: 290.79116
• Monoisotopic Mass: 290.12982431
• SMILES: n1(c(CN2CC(CC2)CN)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: NCC1CCN(C1)Cc1cccn1c1ccc(cn1)Cl
• InChI: InChI=1S/C15H19ClN4/c16-13-3-4-15(18-9-13)20-6-1-2-14(20)11-19-7-5-12(8-17)10-19/h1-4,6,9,12H,5,7-8,10-11,17H2
• InChIKey: QKTIUCJUIBIMQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3673954
• LogD (pH = 7.4): -1.1908841
• Log P: 2.0457587
• Molar Refractivity: 92.692 cm^3
• Polarizability: 31.97642 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: 1.72
• LOG S: -1.78
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 4