2-(2-methylpropyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase ID: 753907
• Molecular Formular: C22H24N6O
• Molecular Mass: 388.46556
• Monoisotopic Mass: 388.20115942
• SMILES: N1(C(=O)Nc2cc(c3nc(ncc3)C)ccc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Nc1cccc(c1)c1ccnc(n1)C)C
• InChI: InChI=1S/C22H24N6O/c1-14(2)9-21-24-11-17-12-28(13-20(17)27-21)22(29)26-18-6-4-5-16(10-18)19-7-8-23-15(3)25-19/h4-8,10-11,14H,9,12-13H2,1-3H3,(H,26,29)
• InChIKey: FNVGHLBBHYPWDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 2-(2-methylpropyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• Synonyms: 2-isobutyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.129478
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7340438
• LogD (pH = 7.4): 3.735711
• Log P: 3.7357333
• Molar Refractivity: 113.1542 cm^3
• Polarizability: 43.4696 Å^3
• Polar Surface Area: 83.9 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: 1.08
• LOG S: -2.95
• Polar Surface Area: 83.9 Å^2
• Rotatable Bonds: 4