4-{1-[1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}morpholine

• ChemBase ID: 326975
• Molecular Formular: C21H27N7O
• Molecular Mass: 393.48538
• Monoisotopic Mass: 393.22770852
• SMILES: c12c(c(nc(n1)c1ccncc1)N1CCC(N3CCOCC3)CC1)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(nc(n2)c1ccncc1)N1CCC(CC1)N1CCOCC1)C
• InChI: InChI=1S/C21H27N7O/c1-15-18-20(26(2)25-15)23-19(16-3-7-22-8-4-16)24-21(18)28-9-5-17(6-10-28)27-11-13-29-14-12-27/h3-4,7-8,17H,5-6,9-14H2,1-2H3
• InChIKey: IIXLVBWGYOFCNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}morpholine
• IUPAC Traditional name: 4-{1-[1,3-dimethyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}morpholine
• Synonyms: 1,3-dimethyl-4-[4-(4-morpholinyl)-1-piperidinyl]-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.3365682
• LogD (pH = 7.4): 1.3387988
• Log P: 1.7272986
• Molar Refractivity: 135.0194 cm^3
• Polarizability: 43.565372 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.49
• LOG S: -1.48
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 3