N-methyl-1-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carboxamide

• ChemBase ID: 623415
• Molecular Formular: C17H19N7O
• Molecular Mass: 337.37906
• Monoisotopic Mass: 337.16510826
• SMILES: c1(c2c(nc(n1)c1cnccc1)n(nc2)C)N1CC(C(=O)NC)CC1
• Canonical SMILES: CNC(=O)C1CCN(C1)c1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C17H19N7O/c1-18-17(25)12-5-7-24(10-12)16-13-9-20-23(2)15(13)21-14(22-16)11-4-3-6-19-8-11/h3-4,6,8-9,12H,5,7,10H2,1-2H3,(H,18,25)
• InChIKey: BUGHYGIOPFRNAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-methyl-1-[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carboxamide
• Synonyms: N-methyl-1-[1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.442638
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0041814
• LogD (pH = 7.4): 1.0122707
• Log P: 1.012375
• Molar Refractivity: 116.2481 cm^3
• Polarizability: 36.002987 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.95
• LOG S: -2.16
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 3