6-(4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine

• ChemBase ID: 761706
• Molecular Formular: C19H24N8
• Molecular Mass: 364.44746
• Monoisotopic Mass: 364.21239281
• SMILES: n1c(N2CCN(Cc3cn(nc3)c3cc(ccc3)C)CC2)cc(nc1N)N
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN1CCN(CC1)c1cc(N)nc(n1)N
• InChI: InChI=1S/C19H24N8/c1-14-3-2-4-16(9-14)27-13-15(11-22-27)12-25-5-7-26(8-6-25)18-10-17(20)23-19(21)24-18/h2-4,9-11,13H,5-8,12H2,1H3,(H4,20,21,23,24)
• InChIKey: POAMPGKHMGJBGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-(4-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine
• Synonyms: 6-(4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.16587691
• LogD (pH = 7.4): 2.2973335
• Log P: 2.538461
• Molar Refractivity: 111.1903 cm^3
• Polarizability: 40.38643 Å^3
• Polar Surface Area: 102.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 17.078802

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.61
• LOG S: -2.22
• Polar Surface Area: 102.12 Å^2
• Rotatable Bonds: 4