2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-6-phenylpyridine-3-carboxylic acid

• ChemBase ID: 461464
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(N2Cc3c(nc(nc3)CC(C)C)C2)c(C(=O)O)ccc(n1)c1ccccc1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1nc(ccc1C(=O)O)c1ccccc1)C
• InChI: InChI=1S/C22H22N4O2/c1-14(2)10-20-23-11-16-12-26(13-19(16)24-20)21-17(22(27)28)8-9-18(25-21)15-6-4-3-5-7-15/h3-9,11,14H,10,12-13H2,1-2H3,(H,27,28)
• InChIKey: VMKNRZUHEXSXSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-6-phenylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-6-phenylpyridine-3-carboxylic acid
• Synonyms: 2-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-6-phenylnicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.728918
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0926142
• LogD (pH = 7.4): 1.7367097
• Log P: 3.2775924
• Molar Refractivity: 108.3738 cm^3
• Polarizability: 41.889843 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.67
• LOG S: -4.21
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 5