N,1,6-trimethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 848870
• Molecular Formular: C14H22N6
• Molecular Mass: 274.36468
• Monoisotopic Mass: 274.19059473
• SMILES: c12c(nc(nc1N(CCN1CCCC1)C)C)n(nc2)C
• Canonical SMILES: Cc1nc(N(CCN2CCCC2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H22N6/c1-11-16-13(12-10-15-19(3)14(12)17-11)18(2)8-9-20-6-4-5-7-20/h10H,4-9H2,1-3H3
• InChIKey: JDANLJGFKQWPKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1,6-trimethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N,1,6-trimethyl-N-[2-(pyrrolidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N,1,6-trimethyl-N-[2-(1-pyrrolidinyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.7224811
• LogD (pH = 7.4): -0.04862116
• Log P: 1.5513676
• Molar Refractivity: 92.8326 cm^3
• Polarizability: 30.540434 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.38
• LOG S: -0.52
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4