2-methyl-1-(4-{[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}piperidin-1-yl)propan-1-one

• ChemBase ID: 421689
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: c12nc(nc(c1cnn2C)NC1CCN(C(=O)C(C)C)CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)Nc1nc(nc2c1cnn2C)c1cccnc1)C(C)C
• InChI: InChI=1S/C20H25N7O/c1-13(2)20(28)27-9-6-15(7-10-27)23-18-16-12-22-26(3)19(16)25-17(24-18)14-5-4-8-21-11-14/h4-5,8,11-13,15H,6-7,9-10H2,1-3H3,(H,23,24,25)
• InChIKey: QNBILXPIMBNEBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(4-{[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}piperidin-1-yl)propan-1-one
• IUPAC Traditional name: 2-methyl-1-(4-{[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}piperidin-1-yl)propan-1-one
• Synonyms: N-(1-isobutyryl-4-piperidinyl)-1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.227962
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6638764
• LogD (pH = 7.4): 1.6719748
• Log P: 1.6720792
• Molar Refractivity: 130.5912 cm^3
• Polarizability: 41.524273 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.78
• LOG S: -2.63
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 4