6-(propan-2-yloxy)-N4-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrimidine-2,4-diamine

• ChemBase ID: 488655
• Molecular Formular: C13H19N7O
• Molecular Mass: 289.33626
• Monoisotopic Mass: 289.16510826
• SMILES: n12c(nnc1CCC2)CNc1nc(nc(c1)OC(C)C)N
• Canonical SMILES: CC(Oc1cc(NCc2nnc3n2CCC3)nc(n1)N)C
• InChI: InChI=1S/C13H19N7O/c1-8(2)21-12-6-9(16-13(14)17-12)15-7-11-19-18-10-4-3-5-20(10)11/h6,8H,3-5,7H2,1-2H3,(H3,14,15,16,17)
• InChIKey: OMJMMXNXHGKPFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(propan-2-yloxy)-N4-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-isopropoxy-N4-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrimidine-2,4-diamine
• Synonyms: N~4~-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-6-isopropoxypyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.123245
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.86231786
• LogD (pH = 7.4): 0.3462884
• Log P: 0.46946207
• Molar Refractivity: 83.1634 cm^3
• Polarizability: 29.083668 Å^3
• Polar Surface Area: 103.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.64
• LOG S: -1.86
• Polar Surface Area: 103.77 Å^2
• Rotatable Bonds: 5