1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase ID: 854651
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCN(c2nc(cnc2C)C)CC1)C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)C(=O)CCc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C19H28N6O/c1-13-12-20-15(3)19(21-13)25-10-8-24(9-11-25)18(26)7-6-17-14(2)22-23(5)16(17)4/h12H,6-11H2,1-5H3
• InChIKey: NGEVUKCQBAZBLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• Synonyms: 2,5-dimethyl-3-{4-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-1-piperazinyl}pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.611772
• LogD (pH = 7.4): 0.61481774
• Log P: 0.61485666
• Molar Refractivity: 113.9581 cm^3
• Polarizability: 38.273426 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.45
• LOG S: -3.04
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4