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

• ChemBase ID: 641950
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)Cc3ccc(cc3)OC)C2)c(nc[nH]1)C
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C19H19N5O2/c1-12-18(22-11-21-12)19(25)24-9-14-8-20-17(23-16(14)10-24)7-13-3-5-15(26-2)6-4-13/h3-6,8,11H,7,9-10H2,1-2H3,(H,21,22)
• InChIKey: IOPAWOMORRZUSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.905986
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.81213135
• LogD (pH = 7.4): 0.9445597
• Log P: 0.9467074
• Molar Refractivity: 97.4724 cm^3
• Polarizability: 36.389057 Å^3
• Polar Surface Area: 84.0 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: 0.27
• LOG S: -3.29
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 4