2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 462581
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: n1c(N2CC(N(Cc3c(c(c(cc3)OC)C)C)CC2)CCO)cc(nc1N)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)c1cc(C)nc(n1)N
• InChI: InChI=1S/C21H31N5O2/c1-14-11-20(24-21(22)23-14)26-9-8-25(18(13-26)7-10-27)12-17-5-6-19(28-4)16(3)15(17)2/h5-6,11,18,27H,7-10,12-13H2,1-4H3,(H2,22,23,24)
• InChIKey: ICJBFFQTNIIUTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-[4-(2-amino-6-methyl-4-pyrimidinyl)-1-(4-methoxy-2,3-dimethylbenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.888297
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.4788238
• LogD (pH = 7.4): 1.3793046
• Log P: 2.603856
• Molar Refractivity: 114.7385 cm^3
• Polarizability: 42.524574 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.39
• LOG S: -3.04
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6