4-(4-methylpiperazin-1-yl)-6-[2-(2-methylpropoxy)phenyl]pyrimidin-2-amine

• ChemBase ID: 689892
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: n1c(cc(nc1N)c1c(OCC(C)C)cccc1)N1CCN(CC1)C
• Canonical SMILES: CC(COc1ccccc1c1cc(nc(n1)N)N1CCN(CC1)C)C
• InChI: InChI=1S/C19H27N5O/c1-14(2)13-25-17-7-5-4-6-15(17)16-12-18(22-19(20)21-16)24-10-8-23(3)9-11-24/h4-7,12,14H,8-11,13H2,1-3H3,(H2,20,21,22)
• InChIKey: XKAQFYOFMRSUIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperazin-1-yl)-6-[2-(2-methylpropoxy)phenyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-(4-methylpiperazin-1-yl)-6-[2-(2-methylpropoxy)phenyl]pyrimidin-2-amine
• Synonyms: 4-(2-isobutoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.669615
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0667787
• LogD (pH = 7.4): 3.1783986
• Log P: 3.5689242
• Molar Refractivity: 103.1325 cm^3
• Polarizability: 39.83175 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.15
• LOG S: -3.37
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 5