[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase ID: 628009
• Molecular Formular: C20H25N5
• Molecular Mass: 335.446
• Monoisotopic Mass: 335.21099583
• SMILES: n1[nH]c(c(c1C)CCCNCc1cnc(nc1)c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H25N5/c1-14-6-4-7-18(10-14)20-22-12-17(13-23-20)11-21-9-5-8-19-15(2)24-25-16(19)3/h4,6-7,10,12-13,21H,5,8-9,11H2,1-3H3,(H,24,25)
• InChIKey: AVPYUDAPUDHVKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC Traditional name: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• Synonyms: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}propan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.410576
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3179057
• LogD (pH = 7.4): 1.7612008
• Log P: 3.506667
• Molar Refractivity: 113.8198 cm^3
• Polarizability: 39.344177 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.44
• LOG S: -2.72
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 7