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

• ChemBase ID: 703991
• Molecular Formular: C20H25N7
• Molecular Mass: 363.4594
• Monoisotopic Mass: 363.21714384
• SMILES: n1(nc(c(c1C)CC)C)CCNc1nc(nc2c1CNC2)c1cnccc1
• Canonical SMILES: CCc1c(C)nn(c1C)CCNc1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C20H25N7/c1-4-16-13(2)26-27(14(16)3)9-8-23-20-17-11-22-12-18(17)24-19(25-20)15-6-5-7-21-10-15/h5-7,10,22H,4,8-9,11-12H2,1-3H3,(H,23,24,25)
• InChIKey: NUYMFDDHBRUSAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.503561
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.06628398
• LogD (pH = 7.4): 1.7604403
• Log P: 2.2027597
• Molar Refractivity: 130.14 cm^3
• Polarizability: 40.66457 Å^3
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.27
• LOG S: -1.93
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 6