5-methyl-N2-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrimidine-2,4-diamine

• ChemBase ID: 623176
• Molecular Formular: C16H18N6
• Molecular Mass: 294.35432
• Monoisotopic Mass: 294.15929461
• SMILES: n1c(c(cnc1NCc1cn(nc1)c1cc(ccc1)C)C)N
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CNc1ncc(c(n1)N)C
• InChI: InChI=1S/C16H18N6/c1-11-4-3-5-14(6-11)22-10-13(9-20-22)8-19-16-18-7-12(2)15(17)21-16/h3-7,9-10H,8H2,1-2H3,(H3,17,18,19,21)
• InChIKey: OSOQMKIUOFCDIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N2-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-methyl-N2-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}pyrimidine-2,4-diamine
• Synonyms: 5-methyl-N~2~-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-2,4-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.315207
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.568248
• LogD (pH = 7.4): 2.6395912
• Log P: 2.8039656
• Molar Refractivity: 90.9327 cm^3
• Polarizability: 32.852955 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.94
• LOG S: -3.85
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 4