1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase ID: 827248
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: c12c(N3CC(C(=O)c4n(ccn4)C)CCC3)nc(nc1n(nc2)C)C
• Canonical SMILES: Cc1nc(N2CCCC(C2)C(=O)c2nccn2C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H21N7O/c1-11-20-15-13(9-19-23(15)3)16(21-11)24-7-4-5-12(10-24)14(25)17-18-6-8-22(17)2/h6,8-9,12H,4-5,7,10H2,1-3H3
• InChIKey: NCVCKXPRUUFAJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC Traditional name: 1-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-3-(1-methylimidazole-2-carbonyl)piperidine
• Synonyms: [1-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-3-yl](1-methyl-1H-imidazol-2-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.565209
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.3431053
• LogD (pH = 7.4): 1.4828328
• Log P: 1.4848726
• Molar Refractivity: 106.6462 cm^3
• Polarizability: 35.42657 Å^3
• Polar Surface Area: 81.73 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: -0.77
• LOG S: -3.56
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 3