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

• ChemBase ID: 510592
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: c12nc(nc(c1cnn2C)NCC1(OCCC1)C)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCC1(C)CCCO1)c1ccncc1
• InChI: InChI=1S/C17H20N6O/c1-17(6-3-9-24-17)11-19-15-13-10-20-23(2)16(13)22-14(21-15)12-4-7-18-8-5-12/h4-5,7-8,10H,3,6,9,11H2,1-2H3,(H,19,21,22)
• InChIKey: KXEDUJJQGJQLIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[(2-methyloxolan-2-yl)methyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1-methyl-N-[(2-methyloxolan-2-yl)methyl]-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1-methyl-N-[(2-methyltetrahydro-2-furanyl)methyl]-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.376986
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6087644
• LogD (pH = 7.4): 1.6108398
• Log P: 1.6108663
• Molar Refractivity: 114.5604 cm^3
• Polarizability: 35.480373 Å^3
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.3
• LOG S: -3.13
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 4