N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 772592
• Molecular Formular: C21H25N7
• Molecular Mass: 375.4701
• Monoisotopic Mass: 375.21714384
• SMILES: n1c(c2c(nc1c1cnccc1)CNC2)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CN(c1nc(nc2c1CNC2)c1cccnc1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C21H25N7/c1-28(13-19-15-7-3-2-4-8-17(15)26-27-19)21-16-11-23-12-18(16)24-20(25-21)14-6-5-9-22-10-14/h5-6,9-10,23H,2-4,7-8,11-13H2,1H3,(H,26,27)
• InChIKey: XGJOKHNJGHWZFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421458
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0192217
• LogD (pH = 7.4): 2.708469
• Log P: 3.1454742
• Molar Refractivity: 121.8915 cm^3
• Polarizability: 41.934708 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: 2.38
• LOG S: -2.96
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 4