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

• ChemBase ID: 559039
• Molecular Formular: C14H19N7
• Molecular Mass: 285.34756
• Monoisotopic Mass: 285.17019364
• SMILES: n1n(c2c(c1C)c(ncn2)NCC(n1ncc(c1)C)C)C
• Canonical SMILES: Cc1cnn(c1)C(CNc1ncnc2c1c(C)nn2C)C
• InChI: InChI=1S/C14H19N7/c1-9-5-18-21(7-9)10(2)6-15-13-12-11(3)19-20(4)14(12)17-8-16-13/h5,7-8,10H,6H2,1-4H3,(H,15,16,17)
• InChIKey: QVSDWFNERSBQLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.81116
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3587692
• LogD (pH = 7.4): 1.186754
• Log P: 1.2221186
• Molar Refractivity: 105.4572 cm^3
• Polarizability: 30.468521 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.46
• LOG S: -2.53
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 4