1,3,6-trimethyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 751089
• Molecular Formular: C16H24N8
• Molecular Mass: 328.41536
• Monoisotopic Mass: 328.21239281
• SMILES: c12c(c(nc(n2)C)NC(c2ncnn2C)CC(C)C)c(nn1C)C
• Canonical SMILES: CC(CC(c1ncnn1C)Nc1nc(C)nc2c1c(C)nn2C)C
• InChI: InChI=1S/C16H24N8/c1-9(2)7-12(15-17-8-18-23(15)5)21-14-13-10(3)22-24(6)16(13)20-11(4)19-14/h8-9,12H,7H2,1-6H3,(H,19,20,21)
• InChIKey: YSVYIVOYEWFVFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,6-trimethyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1,3,6-trimethyl-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1,3,6-trimethyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.19877
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8572285
• LogD (pH = 7.4): 1.9832995
• Log P: 1.9851707
• Molar Refractivity: 117.8138 cm^3
• Polarizability: 35.111717 Å^3
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.4
• LOG S: -2.79
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 5