2-{4-[(2-aminopyrimidin-5-yl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 446731
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2cnc(nc2)N)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1cnc(nc1)N
• InChI: InChI=1S/C21H31N5O2/c1-15-16(2)20(28-3)5-4-18(15)13-26-8-7-25(14-19(26)6-9-27)12-17-10-23-21(22)24-11-17/h4-5,10-11,19,27H,6-9,12-14H2,1-3H3,(H2,22,23,24)
• InChIKey: DGCVENWIKBRBMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-aminopyrimidin-5-yl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(2-aminopyrimidin-5-yl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-[4-[(2-amino-5-pyrimidinyl)methyl]-1-(4-methoxy-2,3-dimethylbenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.835598
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.8620682
• LogD (pH = 7.4): 0.91091555
• Log P: 1.7113813
• Molar Refractivity: 113.9476 cm^3
• Polarizability: 42.989754 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.13
• LOG S: -0.88
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6