N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 765724
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c12c(c(nc(n1)COC)NCCN1c3c(CC1)cccc3)cnn2C
• Canonical SMILES: COCc1nc(NCCN2CCc3c2cccc3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H22N6O/c1-23-18-14(11-20-23)17(21-16(22-18)12-25-2)19-8-10-24-9-7-13-5-3-4-6-15(13)24/h3-6,11H,7-10,12H2,1-2H3,(H,19,21,22)
• InChIKey: LYGVXBGSTWAQGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(2,3-dihydroindol-1-yl)ethyl]-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.150484
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3251433
• LogD (pH = 7.4): 2.3290346
• Log P: 2.3290844
• Molar Refractivity: 111.3183 cm^3
• Polarizability: 36.757267 Å^3
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.91
• LOG S: -3.3
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 6