N-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 466893
• Molecular Formular: C16H21N7
• Molecular Mass: 311.38484
• Monoisotopic Mass: 311.18584371
• SMILES: n1n(c2c(c1C)c(ncn2)NCC(c1ncccc1)N(C)C)C
• Canonical SMILES: CN(C(c1ccccn1)CNc1ncnc2c1c(C)nn2C)C
• InChI: InChI=1S/C16H21N7/c1-11-14-15(19-10-20-16(14)23(4)21-11)18-9-13(22(2)3)12-7-5-6-8-17-12/h5-8,10,13H,9H2,1-4H3,(H,18,19,20)
• InChIKey: FQHAPAMDNGKBAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N~2~-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N~1~,N~1~-dimethyl-1-(2-pyridinyl)-1,2-ethanediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.75038
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.037779
• LogD (pH = 7.4): 0.662865
• Log P: 0.88141465
• Molar Refractivity: 102.7027 cm^3
• Polarizability: 34.43664 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.96
• LOG S: 0.02
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 5