2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 409656
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: n1c(N2CC(N(Cc3ccc(cc3)C)CC2)CCO)cc(nc1N)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)c1cc(C)nc(n1)N
• InChI: InChI=1S/C19H27N5O/c1-14-3-5-16(6-4-14)12-23-8-9-24(13-17(23)7-10-25)18-11-15(2)21-19(20)22-18/h3-6,11,17,25H,7-10,12-13H2,1-2H3,(H2,20,21,22)
• InChIKey: ORGGSXJUUGUWBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.888297
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8289545
• LogD (pH = 7.4): 1.0277975
• Log P: 2.248106
• Molar Refractivity: 103.2341 cm^3
• Polarizability: 38.24083 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.01
• LOG S: -2.4
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5