2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-cyclohexylpiperazin-2-yl]ethan-1-ol

• ChemBase ID: 656075
• Molecular Formular: C17H29N5O
• Molecular Mass: 319.44506
• Monoisotopic Mass: 319.23721057
• SMILES: n1c(N2CC(N(CC2)C2CCCCC2)CCO)cc(nc1N)C
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C17H29N5O/c1-13-11-16(20-17(18)19-13)21-8-9-22(15(12-21)7-10-23)14-5-3-2-4-6-14/h11,14-15,23H,2-10,12H2,1H3,(H2,18,19,20)
• InChIKey: VPBFZLPVBCYHBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-cyclohexylpiperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-cyclohexylpiperazin-2-yl]ethanol
• Synonyms: 2-[4-(2-amino-6-methyl-4-pyrimidinyl)-1-cyclohexyl-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.888299
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8021529
• LogD (pH = 7.4): -0.011085883
• Log P: 1.809482
• Molar Refractivity: 94.5945 cm^3
• Polarizability: 35.365906 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.11
• LOG S: -2.32
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4