N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 471676
• Molecular Formular: C19H24N8
• Molecular Mass: 364.44746
• Monoisotopic Mass: 364.21239281
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)NC(c1ncnn1C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)Nc1nc(nc2c1CNC2)c1ccncc1)C
• InChI: InChI=1S/C19H24N8/c1-12(2)8-15(19-22-11-23-27(19)3)24-18-14-9-21-10-16(14)25-17(26-18)13-4-6-20-7-5-13/h4-7,11-12,15,21H,8-10H2,1-3H3,(H,24,25,26)
• InChIKey: LSHGYDQQZDGGQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.40272
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.0893414
• LogD (pH = 7.4): 1.5978676
• Log P: 2.042814
• Molar Refractivity: 127.9488 cm^3
• Polarizability: 40.01392 Å^3
• Polar Surface Area: 93.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.15
• LOG S: -2.03
• Polar Surface Area: 93.44 Å^2
• Rotatable Bonds: 6