4-(4-methoxyphenyl)-6-[(3-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine

• ChemBase ID: 563811
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c12c(nc(nc1c1ccc(cc1)OC)N)CN(C2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1ccc(cc1)c1nc(N)nc2c1CN(C2)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H22N4O2/c1-26-16-8-6-15(7-9-16)20-18-12-25(13-19(18)23-21(22)24-20)11-14-4-3-5-17(10-14)27-2/h3-10H,11-13H2,1-2H3,(H2,22,23,24)
• InChIKey: LGNJGFNAEBXCBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.361551
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4048722
• LogD (pH = 7.4): 3.0938013
• Log P: 3.1158977
• Molar Refractivity: 106.247 cm^3
• Polarizability: 41.58733 Å^3
• Polar Surface Area: 73.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.17
• LOG S: -3.54
• Polar Surface Area: 73.5 Å^2
• Rotatable Bonds: 5