2-{4-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 321024
• Molecular Formular: C19H32N4O
• Molecular Mass: 332.48358
• Monoisotopic Mass: 332.25761166
• SMILES: n1c(N2CC(N(CC=C(C)C)CC2)CCO)cc(nc1C(C)C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)c1cc(C)nc(n1)C(C)C
• InChI: InChI=1S/C19H32N4O/c1-14(2)6-8-22-9-10-23(13-17(22)7-11-24)18-12-16(5)20-19(21-18)15(3)4/h6,12,15,17,24H,7-11,13H2,1-5H3
• InChIKey: WVWYFLRBBMMGML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-[4-(2-isopropyl-6-methylpyrimidin-4-yl)-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethanol
• Synonyms: 2-[4-(2-isopropyl-6-methyl-4-pyrimidinyl)-1-(3-methyl-2-buten-1-yl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921723
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5049108
• LogD (pH = 7.4): 2.9426453
• Log P: 3.384445
• Molar Refractivity: 101.8779 cm^3
• Polarizability: 38.319977 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -3.13
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6