[2-(4,6-dimethylpyrimidin-2-yl)ethyl]({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 820619
• Molecular Formular: C22H23N5
• Molecular Mass: 357.45152
• Monoisotopic Mass: 357.19534576
• SMILES: c1(c(c[nH]n1)CNCCc1nc(cc(n1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1cc(C)nc(n1)CCNCc1c[nH]nc1c1cccc2c1cccc2
• InChI: InChI=1S/C22H23N5/c1-15-12-16(2)26-21(25-15)10-11-23-13-18-14-24-27-22(18)20-9-5-7-17-6-3-4-8-19(17)20/h3-9,12,14,23H,10-11,13H2,1-2H3,(H,24,27)
• InChIKey: DBLQJKFSPIYDJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4,6-dimethylpyrimidin-2-yl)ethyl]({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: [2-(4,6-dimethylpyrimidin-2-yl)ethyl]({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl})amine
• Synonyms: 2-(4,6-dimethyl-2-pyrimidinyl)-N-{[3-(1-naphthyl)-1H-pyrazol-4-yl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.396801
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.49753246
• LogD (pH = 7.4): 1.8923473
• Log P: 3.707285
• Molar Refractivity: 108.8778 cm^3
• Polarizability: 44.02443 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.22
• LOG S: -4.66
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6