3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one

• ChemBase ID: 726191
• Molecular Formular: C20H22FN5O
• Molecular Mass: 367.4199832
• Monoisotopic Mass: 367.18083857
• SMILES: N1(C(=O)CCc2nc3c([nH]2)ccc(c3)F)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CCc1[nH]c2c(n1)cc(cc2)F)C
• InChI: InChI=1S/C20H22FN5O/c1-12(2)7-19-22-9-13-10-26(11-17(13)25-19)20(27)6-5-18-23-15-4-3-14(21)8-16(15)24-18/h3-4,8-9,12H,5-7,10-11H2,1-2H3,(H,23,24)
• InChIKey: UDHCWKMZQAHPKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one
• IUPAC Traditional name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one
• Synonyms: 6-[3-(5-fluoro-1H-benzimidazol-2-yl)propanoyl]-2-isobutyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.900875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.491981
• LogD (pH = 7.4): 2.7262638
• Log P: 2.7303572
• Molar Refractivity: 99.8447 cm^3
• Polarizability: 39.071815 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -3.63
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5