1,3-dimethyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 773527
• Molecular Formular: C15H14N8S
• Molecular Mass: 338.39026
• Monoisotopic Mass: 338.10621349
• SMILES: n1n(c2c(c1C)c(ncn2)NCc1nc(sc1)c1ncccn1)C
• Canonical SMILES: Cc1nn(c2c1c(ncn2)NCc1csc(n1)c1ncccn1)C
• InChI: InChI=1S/C15H14N8S/c1-9-11-12(19-8-20-14(11)23(2)22-9)18-6-10-7-24-15(21-10)13-16-4-3-5-17-13/h3-5,7-8H,6H2,1-2H3,(H,18,19,20)
• InChIKey: ORLFGZBMUAWCQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1,3-dimethyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1,3-dimethyl-N-{[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.363497
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.5765677
• LogD (pH = 7.4): 1.3901656
• Log P: 1.4234908
• Molar Refractivity: 124.3444 cm^3
• Polarizability: 33.942345 Å^3
• Polar Surface Area: 94.3 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: 1.08
• LOG S: -2.59
• Polar Surface Area: 94.3 Å^2