N4-methyl-N4-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-6-(propan-2-yloxy)pyrimidine-2,4-diamine

• ChemBase ID: 379132
• Molecular Formular: C14H23N7O
• Molecular Mass: 305.37872
• Monoisotopic Mass: 305.19640839
• SMILES: c1(n(cnn1)C(C)C)CN(c1nc(nc(c1)OC(C)C)N)C
• Canonical SMILES: CC(Oc1nc(N)nc(c1)N(Cc1nncn1C(C)C)C)C
• InChI: InChI=1S/C14H23N7O/c1-9(2)21-8-16-19-12(21)7-20(5)11-6-13(22-10(3)4)18-14(15)17-11/h6,8-10H,7H2,1-5H3,(H2,15,17,18)
• InChIKey: CFQDBHQWNHITHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-methyl-N4-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-6-(propan-2-yloxy)pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-isopropoxy-N4-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N4-methylpyrimidine-2,4-diamine
• Synonyms: 6-isopropoxy-N~4~-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N~4~-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.340672
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.2813574
• LogD (pH = 7.4): 1.4297651
• Log P: 1.528043
• Molar Refractivity: 89.2296 cm^3
• Polarizability: 31.706238 Å^3
• Polar Surface Area: 94.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.61
• LOG S: -2.8
• Polar Surface Area: 94.98 Å^2
• Rotatable Bonds: 6