1-methyl-6-(pyridin-4-yl)-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 526742
• Molecular Formular: C17H21N7
• Molecular Mass: 323.39554
• Monoisotopic Mass: 323.18584371
• SMILES: c12nc(nc(c1cnn2C)NCCN1CCCC1)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCN1CCCC1)c1ccncc1
• InChI: InChI=1S/C17H21N7/c1-23-17-14(12-20-23)16(19-8-11-24-9-2-3-10-24)21-15(22-17)13-4-6-18-7-5-13/h4-7,12H,2-3,8-11H2,1H3,(H,19,21,22)
• InChIKey: NDHXFXNWPUOPTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-(pyridin-4-yl)-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1-methyl-6-(pyridin-4-yl)-N-[2-(pyrrolidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1-methyl-6-pyridin-4-yl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.421093
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7680272
• LogD (pH = 7.4): -0.120465204
• Log P: 1.5151486
• Molar Refractivity: 117.2276 cm^3
• Polarizability: 36.31916 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.47
• LOG S: -1.84
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 5