{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}[(2,4,5-trimethylphenyl)methyl]amine

• ChemBase ID: 460144
• Molecular Formular: C22H26N4
• Molecular Mass: 346.46864
• Monoisotopic Mass: 346.21574685
• SMILES: n1c(ncc(c1C)C(NCc1cc(c(cc1C)C)C)C)c1ccncc1
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NCc1cc(C)c(cc1C)C
• InChI: InChI=1S/C22H26N4/c1-14-10-16(3)20(11-15(14)2)12-24-17(4)21-13-25-22(26-18(21)5)19-6-8-23-9-7-19/h6-11,13,17,24H,12H2,1-5H3
• InChIKey: XWKIVFFXDMUBPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}[(2,4,5-trimethylphenyl)methyl]amine
• IUPAC Traditional name: {1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}[(2,4,5-trimethylphenyl)methyl]amine
• Synonyms: 1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]-N-(2,4,5-trimethylbenzyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5657083
• LogD (pH = 7.4): 3.236832
• Log P: 4.524804
• Molar Refractivity: 117.971 cm^3
• Polarizability: 41.677723 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.08
• LOG S: -4.96
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5