{1-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl}methanamine

• ChemBase ID: 581227
• Molecular Formular: C16H19N7
• Molecular Mass: 309.36896
• Monoisotopic Mass: 309.17019364
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)c1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C16H19N7/c1-22-15-13(9-19-22)16(23-7-4-11(8-17)10-23)21-14(20-15)12-2-5-18-6-3-12/h2-3,5-6,9,11H,4,7-8,10,17H2,1H3
• InChIKey: MGYOABYSZYBKJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl}methanamine
• IUPAC Traditional name: {1-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl}methanamine
• Synonyms: ({1-[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-pyrrolidinyl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.110299
• LogD (pH = 7.4): -1.2930334
• Log P: 1.0726684
• Molar Refractivity: 111.4023 cm^3
• Polarizability: 34.475624 Å^3
• Polar Surface Area: 85.75 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: -0.41
• LOG S: -1.41
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 3