2-[(6-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidin-4-yl)amino]ethan-1-ol

• ChemBase ID: 337792
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: N1(c2cc(ncn2)NCCO)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: OCCNc1ncnc(c1)N1Cc2c(C1)nc(nc2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H22N6O2/c1-28-16-4-2-14(3-5-16)8-19-22-10-15-11-26(12-17(15)25-19)20-9-18(21-6-7-27)23-13-24-20/h2-5,9-10,13,27H,6-8,11-12H2,1H3,(H,21,23,24)
• InChIKey: AFSXFLQQTMEFTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidin-4-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(6-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidin-4-yl)amino]ethanol
• Synonyms: 2-({6-[2-(4-methoxybenzyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-yl}amino)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585675
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.74382204
• LogD (pH = 7.4): 1.984987
• Log P: 2.11339
• Molar Refractivity: 109.3828 cm^3
• Polarizability: 39.75085 Å^3
• Polar Surface Area: 96.29 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: 1.59
• LOG S: -3.32
• Polar Surface Area: 96.29 Å^2
• Rotatable Bonds: 7