N4-(1H-imidazol-2-ylmethyl)-N4-methyl-6-(propan-2-yloxy)pyrimidine-2,4-diamine

• ChemBase ID: 347101
• Molecular Formular: C12H18N6O
• Molecular Mass: 262.31092
• Monoisotopic Mass: 262.15420923
• SMILES: n1c(cc(nc1N)OC(C)C)N(Cc1ncc[nH]1)C
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N(Cc1ncc[nH]1)C)C
• InChI: InChI=1S/C12H18N6O/c1-8(2)19-11-6-10(16-12(13)17-11)18(3)7-9-14-4-5-15-9/h4-6,8H,7H2,1-3H3,(H,14,15)(H2,13,16,17)
• InChIKey: IKTXWYUSVGTJQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(1H-imidazol-2-ylmethyl)-N4-methyl-6-(propan-2-yloxy)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-(1H-imidazol-2-ylmethyl)-6-isopropoxy-N4-methylpyrimidine-2,4-diamine
• Synonyms: N~4~-(1H-imidazol-2-ylmethyl)-6-isopropoxy-N~4~-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.608355
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.37759098
• LogD (pH = 7.4): 1.3683783
• Log P: 1.4914356
• Molar Refractivity: 74.9493 cm^3
• Polarizability: 27.134068 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.97
• LOG S: -2.8
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 5