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

• ChemBase ID: 399959
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: N1(C(=O)Nc2cc(n3ncnc3)ccc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Nc1cccc(c1)n1ncnc1)C
• InChI: InChI=1S/C19H21N7O/c1-13(2)6-18-21-8-14-9-25(10-17(14)24-18)19(27)23-15-4-3-5-16(7-15)26-12-20-11-22-26/h3-5,7-8,11-13H,6,9-10H2,1-2H3,(H,23,27)
• InChIKey: SFKGQFQGJAGNCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.097349
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3434486
• LogD (pH = 7.4): 2.3436122
• Log P: 2.3436153
• Molar Refractivity: 104.6371 cm^3
• Polarizability: 38.740856 Å^3
• Polar Surface Area: 88.83 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: 0.54
• LOG S: -2.31
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 4