{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}(3-phenylpropyl)amine

• ChemBase ID: 835038
• Molecular Formular: C21H23N3
• Molecular Mass: 317.42742
• Monoisotopic Mass: 317.18919775
• SMILES: c1(ncc(cn1)CNCCCc1ccccc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCCCc1ccccc1
• InChI: InChI=1S/C21H23N3/c1-17-7-5-11-20(13-17)21-23-15-19(16-24-21)14-22-12-6-10-18-8-3-2-4-9-18/h2-5,7-9,11,13,15-16,22H,6,10,12,14H2,1H3
• InChIKey: IVQLDBPPWZAJKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}(3-phenylpropyl)amine
• IUPAC Traditional name: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}(3-phenylpropyl)amine
• Synonyms: N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-3-phenylpropan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6360891
• LogD (pH = 7.4): 3.0368006
• Log P: 4.842274
• Molar Refractivity: 110.3912 cm^3
• Polarizability: 39.088963 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.13
• LOG S: -4.03
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 7