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

• ChemBase ID: 503094
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: n1c(N2Cc3c(nc(nc3)Cc3ccc(cc3)OC)C2)ncc(c1N)C
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)c1ncc(c(n1)N)C
• InChI: InChI=1S/C19H20N6O/c1-12-8-22-19(24-18(12)20)25-10-14-9-21-17(23-16(14)11-25)7-13-3-5-15(26-2)6-4-13/h3-6,8-9H,7,10-11H2,1-2H3,(H2,20,22,24)
• InChIKey: LDIRLYRBXSYRRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.9316425
• LogD (pH = 7.4): 2.9108212
• Log P: 3.0085998
• Molar Refractivity: 102.2708 cm^3
• Polarizability: 37.206398 Å^3
• Polar Surface Area: 90.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.43
• LOG S: -3.82
• Polar Surface Area: 90.05 Å^2
• Rotatable Bonds: 4