N-[(6-chloropyridin-3-yl)methyl]-N,1-dimethyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 370604
• Molecular Formular: C16H19ClN6
• Molecular Mass: 330.81526
• Monoisotopic Mass: 330.13597232
• SMILES: c12c(nc(nc1N(Cc1cnc(Cl)cc1)C)C(C)C)n(nc2)C
• Canonical SMILES: Clc1ccc(cn1)CN(c1nc(nc2c1cnn2C)C(C)C)C
• InChI: InChI=1S/C16H19ClN6/c1-10(2)14-20-15(12-8-19-23(4)16(12)21-14)22(3)9-11-5-6-13(17)18-7-11/h5-8,10H,9H2,1-4H3
• InChIKey: WZYSDPPRSXQJOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-chloropyridin-3-yl)methyl]-N,1-dimethyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(6-chloropyridin-3-yl)methyl]-6-isopropyl-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(6-chloro-3-pyridinyl)methyl]-6-isopropyl-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6366909
• LogD (pH = 7.4): 3.7097042
• Log P: 3.7107198
• Molar Refractivity: 104.7957 cm^3
• Polarizability: 34.84534 Å^3
• Polar Surface Area: 59.73 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: 1.79
• LOG S: -3.14
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4