4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

• ChemBase ID: 794696
• Molecular Formular: C14H21N7
• Molecular Mass: 287.36344
• Monoisotopic Mass: 287.18584371
• SMILES: c1(c2cc(nc(n2)N)N2CCN(CC2)C)c([nH]nc1C)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)c1c(C)n[nH]c1C
• InChI: InChI=1S/C14H21N7/c1-9-13(10(2)19-18-9)11-8-12(17-14(15)16-11)21-6-4-20(3)5-7-21/h8H,4-7H2,1-3H3,(H,18,19)(H2,15,16,17)
• InChIKey: KYTFQJLOVFWDJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• Synonyms: 4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.255761
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.120696
• LogD (pH = 7.4): 0.73992926
• Log P: 1.1174077
• Molar Refractivity: 86.3537 cm^3
• Polarizability: 32.105667 Å^3
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.29
• LOG S: -1.39
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 2