3-({[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)-1H-1,2,4-triazol-5-amine

• ChemBase ID: 603243
• Molecular Formular: C13H18N8
• Molecular Mass: 286.33562
• Monoisotopic Mass: 286.16544262
• SMILES: n12c(nc(cc1NCc1nc([nH]n1)N)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCc1n[nH]c(n1)N)C(C)C
• InChI: InChI=1S/C13H18N8/c1-7(2)9-5-11(15-6-10-17-13(14)19-18-10)21-12(16-9)4-8(3)20-21/h4-5,7,15H,6H2,1-3H3,(H3,14,17,18,19)
• InChIKey: LCPFMLAFXPSBFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-[({5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-2H-1,2,4-triazol-3-amine
• Synonyms: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.367945
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.6144613
• LogD (pH = 7.4): 1.5878091
• Log P: 1.631111
• Molar Refractivity: 92.7636 cm^3
• Polarizability: 29.258947 Å^3
• Polar Surface Area: 109.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.96
• LOG S: -2.11
• Polar Surface Area: 109.81 Å^2
• Rotatable Bonds: 4