N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 577965
• Molecular Formular: C19H21N7
• Molecular Mass: 347.41694
• Monoisotopic Mass: 347.18584371
• SMILES: n1c(c2c(nc1c1ccncc1)CNC2)N(Cc1n[nH]c2c1CCC2)C
• Canonical SMILES: CN(c1nc(nc2c1CNC2)c1ccncc1)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H21N7/c1-26(11-17-13-3-2-4-15(13)24-25-17)19-14-9-21-10-16(14)22-18(23-19)12-5-7-20-8-6-12/h5-8,21H,2-4,9-11H2,1H3,(H,24,25)
• InChIKey: GKOJQNYIHNQWAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-methyl-2-(4-pyridinyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.416095
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.17760287
• LogD (pH = 7.4): 1.8633453
• Log P: 2.3049958
• Molar Refractivity: 112.6895 cm^3
• Polarizability: 38.247753 Å^3
• Polar Surface Area: 82.62 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: 1.06
• LOG S: -1.63
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 4