5-methyl-2-(4-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidin-4-amine

• ChemBase ID: 861467
• Molecular Formular: C20H25N7
• Molecular Mass: 363.4594
• Monoisotopic Mass: 363.21714384
• SMILES: n1c(N2CCN(Cc3cn(nc3)c3c(C)cccc3)CC2)ncc(c1N)C
• Canonical SMILES: Cc1ccccc1n1ncc(c1)CN1CCN(CC1)c1ncc(c(n1)N)C
• InChI: InChI=1S/C20H25N7/c1-15-5-3-4-6-18(15)27-14-17(12-23-27)13-25-7-9-26(10-8-25)20-22-11-16(2)19(21)24-20/h3-6,11-12,14H,7-10,13H2,1-2H3,(H2,21,22,24)
• InChIKey: NKWXNJTZXHGDMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(4-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidin-4-amine
• IUPAC Traditional name: 5-methyl-2-(4-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidin-4-amine
• Synonyms: 5-methyl-2-(4-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3489343
• LogD (pH = 7.4): 3.1634235
• Log P: 3.286351
• Molar Refractivity: 111.2176 cm^3
• Polarizability: 41.01996 Å^3
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.59
• LOG S: -3.06
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 4