2-(2-methoxyphenyl)-5-[1-(pyridin-3-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]pyrimidine

• ChemBase ID: 773154
• Molecular Formular: C21H17N7O
• Molecular Mass: 383.40598
• Monoisotopic Mass: 383.1494582
• SMILES: c12nc([nH]c1cnn2Cc1cnccc1)c1cnc(c2c(OC)cccc2)nc1
• Canonical SMILES: COc1ccccc1c1ncc(cn1)c1nc2c([nH]1)cnn2Cc1cccnc1
• InChI: InChI=1S/C21H17N7O/c1-29-18-7-3-2-6-16(18)20-23-10-15(11-24-20)19-26-17-12-25-28(21(17)27-19)13-14-5-4-8-22-9-14/h2-12H,13H2,1H3,(H,26,27)
• InChIKey: MTQDYRNTGUJSJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenyl)-5-[1-(pyridin-3-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]pyrimidine
• IUPAC Traditional name: 2-(2-methoxyphenyl)-5-[1-(pyridin-3-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]pyrimidine
• Synonyms: 5-[2-(2-methoxyphenyl)-5-pyrimidinyl]-1-(3-pyridinylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.819284
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3249664
• LogD (pH = 7.4): 2.4596155
• Log P: 2.4758205
• Molar Refractivity: 140.1699 cm^3
• Polarizability: 42.53384 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.97
• LOG S: -2.38
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 5