N-(1,4-dioxan-2-ylmethyl)-1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 698893
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c12c(c(nc(n1)c1ccncc1)NCC1OCCOC1)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(NCC1COCCO1)nc(n2)c1ccncc1)C
• InChI: InChI=1S/C17H20N6O2/c1-11-14-16(19-9-13-10-24-7-8-25-13)20-15(12-3-5-18-6-4-12)21-17(14)23(2)22-11/h3-6,13H,7-10H2,1-2H3,(H,19,20,21)
• InChIKey: ALVRTMRTLHTVEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-dioxan-2-ylmethyl)-1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(1,4-dioxan-2-ylmethyl)-1,3-dimethyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-(1,4-dioxan-2-ylmethyl)-1,3-dimethyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.304464
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.98682725
• LogD (pH = 7.4): 0.9889613
• Log P: 0.9889886
• Molar Refractivity: 116.0472 cm^3
• Polarizability: 36.1009 Å^3
• Polar Surface Area: 86.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.19
• LOG S: -2.83
• Polar Surface Area: 86.98 Å^2
• Rotatable Bonds: 4