5-(6-aminopyridin-3-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(4-methylphenyl)pyrimidin-2-amine

• ChemBase ID: 702767
• Molecular Formular: C22H23N7
• Molecular Mass: 385.46492
• Monoisotopic Mass: 385.20149377
• SMILES: c1(c([nH]nc1C)C)CNc1nc(c(cn1)c1cnc(N)cc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(ncc1c1ccc(nc1)N)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C22H23N7/c1-13-4-6-16(7-5-13)21-19(17-8-9-20(23)24-10-17)12-26-22(27-21)25-11-18-14(2)28-29-15(18)3/h4-10,12H,11H2,1-3H3,(H2,23,24)(H,28,29)(H,25,26,27)
• InChIKey: KNWAAUAPYRSATE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6-aminopyridin-3-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(4-methylphenyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-(6-aminopyridin-3-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(4-methylphenyl)pyrimidin-2-amine
• Synonyms: 5-(6-aminopyridin-3-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(4-methylphenyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.460136
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.6049364
• LogD (pH = 7.4): 3.2785368
• Log P: 3.3024697
• Molar Refractivity: 118.7019 cm^3
• Polarizability: 45.398743 Å^3
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.77
• LOG S: -4.37
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 5