N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-(4-methylphenyl)-5-(pyridin-4-yl)pyrimidin-2-amine

• ChemBase ID: 676224
• Molecular Formular: C22H22N6
• Molecular Mass: 370.45028
• Monoisotopic Mass: 370.19059473
• SMILES: c1(cn(nc1)C)C(Nc1nc(c(cn1)c1ccncc1)c1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(ncc1c1ccncc1)NC(c1cnn(c1)C)C
• InChI: InChI=1S/C22H22N6/c1-15-4-6-18(7-5-15)21-20(17-8-10-23-11-9-17)13-24-22(27-21)26-16(2)19-12-25-28(3)14-19/h4-14,16H,1-3H3,(H,24,26,27)
• InChIKey: FDRWFYMQLVDCCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-(4-methylphenyl)-5-(pyridin-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(4-methylphenyl)-N-[1-(1-methylpyrazol-4-yl)ethyl]-5-(pyridin-4-yl)pyrimidin-2-amine
• Synonyms: 4-(4-methylphenyl)-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-5-pyridin-4-ylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.214708
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6970916
• LogD (pH = 7.4): 3.7455976
• Log P: 3.7462578
• Molar Refractivity: 123.5816 cm^3
• Polarizability: 44.366768 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -4.37
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5