2-{1-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl}ethan-1-amine

• ChemBase ID: 441229
• Molecular Formular: C18H23N7
• Molecular Mass: 337.42212
• Monoisotopic Mass: 337.20149377
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1CC(CCC1)CCN
• Canonical SMILES: NCCC1CCCN(C1)c1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C18H23N7/c1-24-17-15(11-21-24)18(25-10-2-3-13(12-25)4-7-19)23-16(22-17)14-5-8-20-9-6-14/h5-6,8-9,11,13H,2-4,7,10,12,19H2,1H3
• InChIKey: KAEQTHVMKDLRAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl}ethan-1-amine
• IUPAC Traditional name: 2-{1-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl}ethanamine
• Synonyms: (2-{1-[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-piperidinyl}ethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3330002
• LogD (pH = 7.4): -0.7879765
• Log P: 1.8678293
• Molar Refractivity: 120.7031 cm^3
• Polarizability: 38.162647 Å^3
• Polar Surface Area: 85.75 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: 0.49
• LOG S: -1.07
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 4