N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase ID: 546463
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: N1(C(=O)Nc2ccc(c3nnc([nH]3)C)cc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Nc1ccc(cc1)c1nnc([nH]1)C)C
• InChI: InChI=1S/C20H23N7O/c1-12(2)8-18-21-9-15-10-27(11-17(15)24-18)20(28)23-16-6-4-14(5-7-16)19-22-13(3)25-26-19/h4-7,9,12H,8,10-11H2,1-3H3,(H,23,28)(H,22,25,26)
• InChIKey: GBVPVCJMFMRYIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• Synonyms: 2-isobutyl-N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.570795
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1253843
• LogD (pH = 7.4): 2.126663
• Log P: 2.1269357
• Molar Refractivity: 119.8146 cm^3
• Polarizability: 40.510277 Å^3
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.27
• LOG S: -3.49
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 4