N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 581494
• Molecular Formular: C21H25N7O
• Molecular Mass: 391.4695
• Monoisotopic Mass: 391.21205846
• SMILES: c12nc(nc(c1cnn2C)NCC1CN(C(=O)C2CC2)CCC1)c1ccncc1
• Canonical SMILES: O=C(N1CCCC(C1)CNc1nc(nc2c1cnn2C)c1ccncc1)C1CC1
• InChI: InChI=1S/C21H25N7O/c1-27-20-17(12-24-27)19(25-18(26-20)15-6-8-22-9-7-15)23-11-14-3-2-10-28(13-14)21(29)16-4-5-16/h6-9,12,14,16H,2-5,10-11,13H2,1H3,(H,23,25,26)
• InChIKey: ZXQIRFPCJNMYRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-{[1-(cyclopropylcarbonyl)-3-piperidinyl]methyl}-1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.030619
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6731418
• LogD (pH = 7.4): 1.6752204
• Log P: 1.675247
• Molar Refractivity: 133.5082 cm^3
• Polarizability: 42.63575 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.42
• LOG S: -2.41
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 5