2-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1H-indole

• ChemBase ID: 668789
• Molecular Formular: C23H20N4O2
• Molecular Mass: 384.4305
• Monoisotopic Mass: 384.1586259
• SMILES: N1(C(=O)c2[nH]c3c(c2)cccc3)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H20N4O2/c1-29-18-8-6-15(7-9-18)10-22-24-12-17-13-27(14-21(17)26-22)23(28)20-11-16-4-2-3-5-19(16)25-20/h2-9,11-12,25H,10,13-14H2,1H3
• InChIKey: FZDAYWALKCWASC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1H-indole
• IUPAC Traditional name: 2-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1H-indole
• Synonyms: 6-(1H-indol-2-ylcarbonyl)-2-(4-methoxybenzyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.312516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.050952
• LogD (pH = 7.4): 3.050963
• Log P: 3.0509677
• Molar Refractivity: 111.0126 cm^3
• Polarizability: 43.00193 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.8
• LOG S: -2.69
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4