2-(3-ethyl-4-methylpiperazin-1-yl)-4-(1-methyl-1H-pyrazol-4-yl)pyrimidine

• ChemBase ID: 865828
• Molecular Formular: C15H22N6
• Molecular Mass: 286.37538
• Monoisotopic Mass: 286.19059473
• SMILES: c1(cn(nc1)C)c1nc(N2CC(N(CC2)C)CC)ncc1
• Canonical SMILES: CCC1CN(CCN1C)c1nccc(n1)c1cnn(c1)C
• InChI: InChI=1S/C15H22N6/c1-4-13-11-21(8-7-19(13)2)15-16-6-5-14(18-15)12-9-17-20(3)10-12/h5-6,9-10,13H,4,7-8,11H2,1-3H3
• InChIKey: UOUBWACEMQUPLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethyl-4-methylpiperazin-1-yl)-4-(1-methyl-1H-pyrazol-4-yl)pyrimidine
• IUPAC Traditional name: 2-(3-ethyl-4-methylpiperazin-1-yl)-4-(1-methylpyrazol-4-yl)pyrimidine
• Synonyms: 2-(3-ethyl-4-methylpiperazin-1-yl)-4-(1-methyl-1H-pyrazol-4-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.3814051
• LogD (pH = 7.4): 1.3826278
• Log P: 2.083718
• Molar Refractivity: 95.7574 cm^3
• Polarizability: 32.89955 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.1
• LOG S: -1.22
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3