2-{1,3-dimethyl-4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine

• ChemBase ID: 598928
• Molecular Formular: C21H27N7
• Molecular Mass: 377.48598
• Monoisotopic Mass: 377.2327939
• SMILES: c1(c2c(nc(n1)c1ncccc1)n(nc2C)C)N1CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C21H27N7/c1-14-8-5-7-11-28(14)16-12-27(13-16)21-18-15(2)25-26(3)20(18)23-19(24-21)17-9-4-6-10-22-17/h4,6,9-10,14,16H,5,7-8,11-13H2,1-3H3
• InChIKey: GRBHTDFEHTYPBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1,3-dimethyl-4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• IUPAC Traditional name: 2-{1,3-dimethyl-4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• Synonyms: 1,3-dimethyl-4-[3-(2-methyl-1-piperidinyl)-1-azetidinyl]-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.53304607
• LogD (pH = 7.4): 2.3090606
• Log P: 3.4666996
• Molar Refractivity: 132.4029 cm^3
• Polarizability: 42.88998 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.2
• LOG S: -2.82
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 3