3-({[(1-benzylpyrrolidin-3-yl)methyl](methyl)amino}methyl)pyridin-2-amine

• ChemBase ID: 550341
• Molecular Formular: C19H26N4
• Molecular Mass: 310.43654
• Monoisotopic Mass: 310.21574685
• SMILES: c1(c(nccc1)N)CN(CC1CN(Cc2ccccc2)CC1)C
• Canonical SMILES: CN(Cc1cccnc1N)CC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H26N4/c1-22(15-18-8-5-10-21-19(18)20)12-17-9-11-23(14-17)13-16-6-3-2-4-7-16/h2-8,10,17H,9,11-15H2,1H3,(H2,20,21)
• InChIKey: NVHAMLGKKBEITD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(1-benzylpyrrolidin-3-yl)methyl](methyl)amino}methyl)pyridin-2-amine
• IUPAC Traditional name: 3-({[(1-benzylpyrrolidin-3-yl)methyl](methyl)amino}methyl)pyridin-2-amine
• Synonyms: 3-{[[(1-benzylpyrrolidin-3-yl)methyl](methyl)amino]methyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.773926
• LogD (pH = 7.4): -0.24905929
• Log P: 2.2713697
• Molar Refractivity: 97.6396 cm^3
• Polarizability: 37.258923 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.24
• LOG S: -2.37
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 6