1,6-dimethyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 538570
• Molecular Formular: C14H18N8
• Molecular Mass: 298.34632
• Monoisotopic Mass: 298.16544262
• SMILES: c12c(c(nc(n1)C)NCc1n3c(nn1)CCCC3)cnn2C
• Canonical SMILES: Cc1nc(NCc2nnc3n2CCCC3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H18N8/c1-9-17-13(10-7-16-21(2)14(10)18-9)15-8-12-20-19-11-5-3-4-6-22(11)12/h7H,3-6,8H2,1-2H3,(H,15,17,18)
• InChIKey: PWHCHPHCSCUQSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1,6-dimethyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1,6-dimethyl-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.874621
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.03798369
• LogD (pH = 7.4): 0.22611873
• Log P: 0.22913504
• Molar Refractivity: 96.982 cm^3
• Polarizability: 30.728811 Å^3
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.13
• LOG S: -2.69
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 3