N-methyl-3-{[methyl({[1-(2-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl](phenyl)methyl})amino]methyl}pyridin-2-amine

• ChemBase ID: 319763
• Molecular Formular: C23H25N7
• Molecular Mass: 399.4915
• Monoisotopic Mass: 399.21714384
• SMILES: c1(n(nnn1)c1c(C)cccc1)C(N(Cc1c(nccc1)NC)C)c1ccccc1
• Canonical SMILES: CNc1ncccc1CN(C(c1nnnn1c1ccccc1C)c1ccccc1)C
• InChI: InChI=1S/C23H25N7/c1-17-10-7-8-14-20(17)30-23(26-27-28-30)21(18-11-5-4-6-12-18)29(3)16-19-13-9-15-25-22(19)24-2/h4-15,21H,16H2,1-3H3,(H,24,25)
• InChIKey: LFTHRRRANJNODS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-{[methyl({[1-(2-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl](phenyl)methyl})amino]methyl}pyridin-2-amine
• IUPAC Traditional name: N-methyl-3-{[methyl({[1-(2-methylphenyl)-1,2,3,4-tetrazol-5-yl](phenyl)methyl})amino]methyl}pyridin-2-amine
• Synonyms: N-methyl-3-({methyl[[1-(2-methylphenyl)-1H-tetrazol-5-yl](phenyl)methyl]amino}methyl)pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.560196
• LogD (pH = 7.4): 4.0395045
• Log P: 4.0491204
• Molar Refractivity: 123.2247 cm^3
• Polarizability: 45.75566 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.9
• LOG S: -3.58
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 7