N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(1H-indol-3-yl)-N-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 670860
• Molecular Formular: C21H23N7
• Molecular Mass: 373.45422
• Monoisotopic Mass: 373.20149377
• SMILES: c1(c2nc(c3c(n2)CNC3)N(Cc2c(n(nc2)C)C)C)c[nH]c2c1cccc2
• Canonical SMILES: CN(c1nc(nc2c1CNC2)c1c[nH]c2c1cccc2)Cc1cnn(c1C)C
• InChI: InChI=1S/C21H23N7/c1-13-14(8-24-28(13)3)12-27(2)21-17-9-22-11-19(17)25-20(26-21)16-10-23-18-7-5-4-6-15(16)18/h4-8,10,22-23H,9,11-12H2,1-3H3
• InChIKey: OERQNMLWWJDQEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(1H-indol-3-yl)-N-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(1H-indol-3-yl)-N-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(1H-indol-3-yl)-N-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.583099
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8940856
• LogD (pH = 7.4): 2.575298
• Log P: 3.0118566
• Molar Refractivity: 133.9081 cm^3
• Polarizability: 43.269695 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.44
• LOG S: -2.15
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 4