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

• ChemBase ID: 646456
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c12c(c(nc(n1)c1ccncc1)N(CC1(COC1)C)C)c(nn2C)C
• Canonical SMILES: CN(c1nc(nc2c1c(C)nn2C)c1ccncc1)CC1(C)COC1
• InChI: InChI=1S/C18H22N6O/c1-12-14-16(23(3)9-18(2)10-25-11-18)20-15(13-5-7-19-8-6-13)21-17(14)24(4)22-12/h5-8H,9-11H2,1-4H3
• InChIKey: SWKSLUGQPCRAMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1,3-trimethyl-N-[(3-methyloxetan-3-yl)methyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N,1,3-trimethyl-N-[(3-methyloxetan-3-yl)methyl]-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N,1,3-trimethyl-N-[(3-methyl-3-oxetanyl)methyl]-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1966672
• LogD (pH = 7.4): 2.213576
• Log P: 2.2137954
• Molar Refractivity: 118.6754 cm^3
• Polarizability: 37.24176 Å^3
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.01
• LOG S: -2.53
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 4