4-ethyl-6-[4-(3-methoxypropyl)piperazin-1-yl]-5-methylpyrimidin-2-amine

• ChemBase ID: 853032
• Molecular Formular: C15H27N5O
• Molecular Mass: 293.40778
• Monoisotopic Mass: 293.22156051
• SMILES: c1(nc(nc(c1C)CC)N)N1CCN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCN(CC1)c1nc(N)nc(c1C)CC
• InChI: InChI=1S/C15H27N5O/c1-4-13-12(2)14(18-15(16)17-13)20-9-7-19(8-10-20)6-5-11-21-3/h4-11H2,1-3H3,(H2,16,17,18)
• InChIKey: KJXMCUIMLQFUHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-6-[4-(3-methoxypropyl)piperazin-1-yl]-5-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-ethyl-6-[4-(3-methoxypropyl)piperazin-1-yl]-5-methylpyrimidin-2-amine
• Synonyms: 4-ethyl-6-[4-(3-methoxypropyl)piperazin-1-yl]-5-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.77983
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.126384
• LogD (pH = 7.4): 0.8723174
• Log P: 1.8075281
• Molar Refractivity: 88.3294 cm^3
• Polarizability: 32.407227 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.85
• LOG S: -1.57
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 6