3-{1-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl}propanamide

• ChemBase ID: 367345
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: c12c(c(nc(n1)c1ncccc1)N1CC(CCC(=O)N)CCC1)c(nn2C)C
• Canonical SMILES: NC(=O)CCC1CCCN(C1)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C20H25N7O/c1-13-17-19(26(2)25-13)23-18(15-7-3-4-10-22-15)24-20(17)27-11-5-6-14(12-27)8-9-16(21)28/h3-4,7,10,14H,5-6,8-9,11-12H2,1-2H3,(H2,21,28)
• InChIKey: JPSFHZAOUZEUIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl}propanamide
• IUPAC Traditional name: 3-{1-[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl}propanamide
• Synonyms: 3-[1-(1,3-dimethyl-6-pyridin-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.094152
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.322768
• LogD (pH = 7.4): 2.323635
• Log P: 2.323646
• Molar Refractivity: 129.425 cm^3
• Polarizability: 41.451702 Å^3
• Polar Surface Area: 102.82 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: 0.56
• LOG S: -3.94
• Polar Surface Area: 102.82 Å^2
• Rotatable Bonds: 5