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

• ChemBase ID: 851430
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: c1(N2CC(N(CC=C(C)C)CC2)CCO)nc(c2c(nc(cc2)C)C)ccn1
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C22H31N5O/c1-16(2)8-11-26-12-13-27(15-19(26)9-14-28)22-23-10-7-21(25-22)20-6-5-17(3)24-18(20)4/h5-8,10,19,28H,9,11-15H2,1-4H3
• InChIKey: VKZNJRAGRLHSRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921722
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.015692374
• LogD (pH = 7.4): 2.1291523
• Log P: 2.5526993
• Molar Refractivity: 114.8834 cm^3
• Polarizability: 44.71755 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.85
• LOG S: -4.26
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6