2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-(4-fluorophenyl)pyridine-3-carboxylic acid

• ChemBase ID: 648854
• Molecular Formular: C22H21FN4O2
• Molecular Mass: 392.4261432
• Monoisotopic Mass: 392.16485415
• SMILES: c1(N2Cc3c(nc(nc3)C(C)(C)C)C2)c(C(=O)O)ccc(n1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1ccc(c(n1)N1Cc2c(C1)cnc(n2)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C22H21FN4O2/c1-22(2,3)21-24-10-14-11-27(12-18(14)26-21)19-16(20(28)29)8-9-17(25-19)13-4-6-15(23)7-5-13/h4-10H,11-12H2,1-3H3,(H,28,29)
• InChIKey: OZISLHVBHMUWOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-(4-fluorophenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-(4-fluorophenyl)pyridine-3-carboxylic acid
• Synonyms: 2-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-6-(4-fluorophenyl)nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7112207
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.6115603
• LogD (pH = 7.4): 2.2854903
• Log P: 3.7793524
• Molar Refractivity: 108.5161 cm^3
• Polarizability: 41.538372 Å^3
• Polar Surface Area: 79.21 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: 2.42
• LOG S: -4.13
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 4