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

• ChemBase ID: 428591
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: c12c(c(nc(n1)c1ncccc1)N1CC(CNC(=O)C)CCC1)c(nn2C)C
• Canonical SMILES: CC(=O)NCC1CCCN(C1)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C20H25N7O/c1-13-17-19(26(3)25-13)23-18(16-8-4-5-9-21-16)24-20(17)27-10-6-7-15(12-27)11-22-14(2)28/h4-5,8-9,15H,6-7,10-12H2,1-3H3,(H,22,28)
• InChIKey: ILUUKNHPLUSKMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585275
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9572175
• LogD (pH = 7.4): 1.9580842
• Log P: 1.9580953
• Molar Refractivity: 129.6666 cm^3
• Polarizability: 41.451702 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