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

• ChemBase ID: 313968
• Molecular Formular: C18H18N6O2
• Molecular Mass: 350.37452
• Monoisotopic Mass: 350.14912385
• SMILES: n1c(N2Cc3c(nc(nc3)Cc3ccc(cc3)OC)C2)cc(nc1N)O
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)c1cc(O)nc(n1)N
• InChI: InChI=1S/C18H18N6O2/c1-26-13-4-2-11(3-5-13)6-15-20-8-12-9-24(10-14(12)21-15)16-7-17(25)23-18(19)22-16/h2-5,7-8H,6,9-10H2,1H3,(H3,19,22,23,25)
• InChIKey: VAIDEVVTSGYPHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.541046
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.8540711
• LogD (pH = 7.4): 2.8556933
• Log P: 2.8557172
• Molar Refractivity: 99.524 cm^3
• Polarizability: 36.069534 Å^3
• Polar Surface Area: 110.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.18
• LOG S: -3.22
• Polar Surface Area: 110.28 Å^2
• Rotatable Bonds: 4