N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 753788
• Molecular Formular: C17H18N8O
• Molecular Mass: 350.37782
• Monoisotopic Mass: 350.16035724
• SMILES: c12nc(nc(c1cnn2C)NCc1n[nH]c(c1)COC)c1ccncc1
• Canonical SMILES: COCc1[nH]nc(c1)CNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C17H18N8O/c1-25-17-14(9-20-25)16(19-8-12-7-13(10-26-2)24-23-12)21-15(22-17)11-3-5-18-6-4-11/h3-7,9H,8,10H2,1-2H3,(H,23,24)(H,19,21,22)
• InChIKey: GFARZESQMNQRQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.779522
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.016837
• LogD (pH = 7.4): 1.0189295
• Log P: 1.0189741
• Molar Refractivity: 120.8899 cm^3
• Polarizability: 37.08597 Å^3
• Polar Surface Area: 106.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.7
• LOG S: -3.23
• Polar Surface Area: 106.43 Å^2
• Rotatable Bonds: 6