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

• ChemBase ID: 723701
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: n1c(N2CC(N(Cc3cc(c(cc3)OC)C)CC2)CCO)cc(nc1N)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)c1cc(C)nc(n1)N
• InChI: InChI=1S/C20H29N5O2/c1-14-10-16(4-5-18(14)27-3)12-24-7-8-25(13-17(24)6-9-26)19-11-15(2)22-20(21)23-19/h4-5,10-11,17,26H,6-9,12-13H2,1-3H3,(H2,21,22,23)
• InChIKey: KGOXKVAEBBUSME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.888297
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.7544518
• LogD (pH = 7.4): 1.0278395
• Log P: 2.0904348
• Molar Refractivity: 109.6973 cm^3
• Polarizability: 40.76071 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: 1.93
• LOG S: -2.55
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6