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

• ChemBase ID: 682129
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: c12c(c(nc(n1)c1cnccc1)N1CC(CNC(=O)C)CCC1)c(nn2C)C
• Canonical SMILES: CC(=O)NCC1CCCN(C1)c1nc(nc2c1c(C)nn2C)c1cccnc1
• InChI: InChI=1S/C20H25N7O/c1-13-17-19(26(3)25-13)23-18(16-7-4-8-21-11-16)24-20(17)27-9-5-6-15(12-27)10-22-14(2)28/h4,7-8,11,15H,5-6,9-10,12H2,1-3H3,(H,22,28)
• InChIKey: MSOCZCNUQOMRRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.600464
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5552006
• LogD (pH = 7.4): 1.5707802
• Log P: 1.5709822
• Molar Refractivity: 130.0386 cm^3
• Polarizability: 41.444233 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: 0.3
• LOG S: -3.53
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 4