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

• ChemBase ID: 753871
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: c12c(c(nc(n1)CC)NCC(N1CCOCC1)c1ccncc1)cnn2C
• Canonical SMILES: CCc1nc(NCC(c2ccncc2)N2CCOCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H25N7O/c1-3-17-23-18(15-12-22-25(2)19(15)24-17)21-13-16(14-4-6-20-7-5-14)26-8-10-27-11-9-26/h4-7,12,16H,3,8-11,13H2,1-2H3,(H,21,23,24)
• InChIKey: RKHFBMVTFMUWCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.194036
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.56930315
• LogD (pH = 7.4): 1.4079769
• Log P: 1.4396653
• Molar Refractivity: 116.8841 cm^3
• Polarizability: 39.927094 Å^3
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.29
• LOG S: -1.13
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 6