{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}({[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl})amine

• ChemBase ID: 582591
• Molecular Formular: C23H23N5
• Molecular Mass: 369.46222
• Monoisotopic Mass: 369.19534576
• SMILES: c1(ncc(cn1)CNCc1c(Cn2nccc2)cccc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C23H23N5/c1-18-6-4-9-20(12-18)23-25-14-19(15-26-23)13-24-16-21-7-2-3-8-22(21)17-28-11-5-10-27-28/h2-12,14-15,24H,13,16-17H2,1H3
• InChIKey: FAMRWURPWAWNMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}({[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl})amine
• IUPAC Traditional name: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}({[2-(pyrazol-1-ylmethyl)phenyl]methyl})amine
• Synonyms: 1-[2-(3-methylphenyl)pyrimidin-5-yl]-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4470103
• LogD (pH = 7.4): 3.1821084
• Log P: 4.216303
• Molar Refractivity: 134.5512 cm^3
• Polarizability: 43.591755 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -3.14
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 7