5-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}piperidin-2-one

• ChemBase ID: 389536
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: N1(C(=O)C2CNC(=O)CC2)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)C1CCC(=O)NC1
• InChI: InChI=1S/C20H22N4O3/c1-27-16-5-2-13(3-6-16)8-18-21-10-15-11-24(12-17(15)23-18)20(26)14-4-7-19(25)22-9-14/h2-3,5-6,10,14H,4,7-9,11-12H2,1H3,(H,22,25)
• InChIKey: ZXHSEQNQXIIBGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.781173
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.78008795
• LogD (pH = 7.4): 0.78010345
• Log P: 0.7801038
• Molar Refractivity: 99.6792 cm^3
• Polarizability: 38.120087 Å^3
• Polar Surface Area: 84.42 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: -0.9
• LOG S: -2.41
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 4