N4-[3-(1H-imidazol-1-yl)propyl]-6-(propan-2-yloxy)pyrimidine-2,4-diamine

• ChemBase ID: 588623
• Molecular Formular: C13H20N6O
• Molecular Mass: 276.3375
• Monoisotopic Mass: 276.16985929
• SMILES: n1c(nc(cc1OC(C)C)NCCCn1cncc1)N
• Canonical SMILES: CC(Oc1cc(NCCCn2cncc2)nc(n1)N)C
• InChI: InChI=1S/C13H20N6O/c1-10(2)20-12-8-11(17-13(14)18-12)16-4-3-6-19-7-5-15-9-19/h5,7-10H,3-4,6H2,1-2H3,(H3,14,16,17,18)
• InChIKey: YIPGADCKMUTWSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[3-(1H-imidazol-1-yl)propyl]-6-(propan-2-yloxy)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[3-(imidazol-1-yl)propyl]-6-isopropoxypyrimidine-2,4-diamine
• Synonyms: N~4~-[3-(1H-imidazol-1-yl)propyl]-6-isopropoxypyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.370897
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.77105343
• LogD (pH = 7.4): 0.9340394
• Log P: 1.143887
• Molar Refractivity: 80.626 cm^3
• Polarizability: 28.892849 Å^3
• Polar Surface Area: 90.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.42
• LOG S: -3.29
• Polar Surface Area: 90.88 Å^2
• Rotatable Bonds: 7