{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}bis(pyridin-3-ylmethyl)amine

• ChemBase ID: 424594
• Molecular Formular: C24H23N5
• Molecular Mass: 381.47292
• Monoisotopic Mass: 381.19534576
• SMILES: c1(ncc(CN(Cc2cnccc2)Cc2cnccc2)cn1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN(Cc1cccnc1)Cc1cccnc1
• InChI: InChI=1S/C24H23N5/c1-19-5-2-8-23(11-19)24-27-14-22(15-28-24)18-29(16-20-6-3-9-25-12-20)17-21-7-4-10-26-13-21/h2-15H,16-18H2,1H3
• InChIKey: YHCUBVSQLVGTRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}bis(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}bis(pyridin-3-ylmethyl)amine
• Synonyms: 1-[2-(3-methylphenyl)pyrimidin-5-yl]-N,N-bis(pyridin-3-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.775025
• LogD (pH = 7.4): 3.7628007
• Log P: 3.8139977
• Molar Refractivity: 126.6287 cm^3
• Polarizability: 45.07274 Å^3
• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.56
• LOG S: -1.86
• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 7