N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 705386
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: n1n(c2c(c1C)c(ncn2)NCc1cc2c(OC(C2)(C)C)cc1)C
• Canonical SMILES: Cc1nn(c2c1c(ncn2)NCc1ccc2c(c1)CC(O2)(C)C)C
• InChI: InChI=1S/C18H21N5O/c1-11-15-16(20-10-21-17(15)23(4)22-11)19-9-12-5-6-14-13(7-12)8-18(2,3)24-14/h5-7,10H,8-9H2,1-4H3,(H,19,20,21)
• InChIKey: QZARVWIZDFFSSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.5175651
• LogD (pH = 7.4): 2.3323936
• Log P: 2.3663833
• Molar Refractivity: 106.4472 cm^3
• Polarizability: 35.51732 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 17.4205
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.19
• LOG S: -4.28
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4