N,1,3-trimethyl-N-[2-methyl-3-(pyrrolidin-1-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 560854
• Molecular Formular: C16H26N6
• Molecular Mass: 302.41784
• Monoisotopic Mass: 302.22189486
• SMILES: c12c(n(nc1C)C)ncnc2N(CC(CN1CCCC1)C)C
• Canonical SMILES: CC(CN(c1ncnc2c1c(C)nn2C)C)CN1CCCC1
• InChI: InChI=1S/C16H26N6/c1-12(10-22-7-5-6-8-22)9-20(3)15-14-13(2)19-21(4)16(14)18-11-17-15/h11-12H,5-10H2,1-4H3
• InChIKey: UTRVBJIOHGXJEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1,3-trimethyl-N-[2-methyl-3-(pyrrolidin-1-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N,1,3-trimethyl-N-[2-methyl-3-(pyrrolidin-1-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N,1,3-trimethyl-N-[2-methyl-3-(1-pyrrolidinyl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.4104934
• LogD (pH = 7.4): -0.6844884
• Log P: 1.6615323
• Molar Refractivity: 102.0815 cm^3
• Polarizability: 34.223427 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.96
• LOG S: -2.07
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5