N,1-dimethyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 416045
• Molecular Formular: C19H22N8
• Molecular Mass: 362.43158
• Monoisotopic Mass: 362.19674274
• SMILES: c12c(nc(nc1N(Cc1n[nH]c(c1)CCC)C)c1cnccc1)n(nc2)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(c1nc(nc2c1cnn2C)c1cccnc1)C
• InChI: InChI=1S/C19H22N8/c1-4-6-14-9-15(25-24-14)12-26(2)18-16-11-21-27(3)19(16)23-17(22-18)13-7-5-8-20-10-13/h5,7-11H,4,6,12H2,1-3H3,(H,24,25)
• InChIKey: LETZWUQJTKWCJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N,1-dimethyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N,1-dimethyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-6-pyridin-3-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.400528
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0281928
• LogD (pH = 7.4): 3.0468214
• Log P: 3.0470638
• Molar Refractivity: 127.9548 cm^3
• Polarizability: 39.998623 Å^3
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.36
• LOG S: -3.97
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 6