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

• ChemBase ID: 558437
• Molecular Formular: C22H28N6
• Molecular Mass: 376.49792
• Monoisotopic Mass: 376.23754493
• SMILES: n1(c2ncccn2)c(ccc1)CNCc1c(N2CCCCCCC2)nccc1
• Canonical SMILES: C1CCCCN(CC1)c1ncccc1CNCc1cccn1c1ncccn1
• InChI: InChI=1S/C22H28N6/c1-2-4-14-27(15-5-3-1)21-19(9-6-11-24-21)17-23-18-20-10-7-16-28(20)22-25-12-8-13-26-22/h6-13,16,23H,1-5,14-15,17-18H2
• InChIKey: FQJWFQUSQIAGQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(azocan-1-yl)pyridin-3-yl]methyl}({[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl})amine
• IUPAC Traditional name: {[2-(azocan-1-yl)pyridin-3-yl]methyl}({[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl})amine
• Synonyms: 1-[2-(1-azocanyl)-3-pyridinyl]-N-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6508623
• LogD (pH = 7.4): 3.4233987
• Log P: 4.1171956
• Molar Refractivity: 124.088 cm^3
• Polarizability: 43.06636 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.98
• LOG S: -4.39
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6