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

• ChemBase ID: 570099
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: N1(c2cc(ncn2)N(CC)C)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: CCN(c1ncnc(c1)N1Cc2c(C1)nc(nc2)Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C21H24N6O/c1-4-26(2)20-10-21(24-14-23-20)27-12-16-11-22-19(25-18(16)13-27)9-15-5-7-17(28-3)8-6-15/h5-8,10-11,14H,4,9,12-13H2,1-3H3
• InChIKey: GDUJYHMMRSRHGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.5106626
• LogD (pH = 7.4): 3.6958845
• Log P: 3.8009105
• Molar Refractivity: 112.0739 cm^3
• Polarizability: 40.95786 Å^3
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.43
• LOG S: -4.02
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 6