4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-(2-phenylethyl)pyrimidin-2-amine

• ChemBase ID: 779747
• Molecular Formular: C19H23N5
• Molecular Mass: 321.41942
• Monoisotopic Mass: 321.19534576
• SMILES: c1(c(n(nc1)CCC)C)c1nc(ncc1)NCCc1ccccc1
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)NCCc1ccccc1
• InChI: InChI=1S/C19H23N5/c1-3-13-24-15(2)17(14-22-24)18-10-12-21-19(23-18)20-11-9-16-7-5-4-6-8-16/h4-8,10,12,14H,3,9,11,13H2,1-2H3,(H,20,21,23)
• InChIKey: GHWQQOGSDBEFNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-(2-phenylethyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(5-methyl-1-propylpyrazol-4-yl)-N-(2-phenylethyl)pyrimidin-2-amine
• Synonyms: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-(2-phenylethyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.538395
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7514145
• LogD (pH = 7.4): 3.7542255
• Log P: 3.7542613
• Molar Refractivity: 110.3196 cm^3
• Polarizability: 37.88484 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: 3
• H Donor: 1
• Log P: 4.04
• LOG S: -4.99
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 7