3-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]propanamide

• ChemBase ID: 497382
• Molecular Formular: C12H19N5O
• Molecular Mass: 249.31216
• Monoisotopic Mass: 249.15896025
• SMILES: c1(N2CCN(CCC(=O)N)CC2)nc(ccn1)C
• Canonical SMILES: NC(=O)CCN1CCN(CC1)c1nccc(n1)C
• InChI: InChI=1S/C12H19N5O/c1-10-2-4-14-12(15-10)17-8-6-16(7-9-17)5-3-11(13)18/h2,4H,3,5-9H2,1H3,(H2,13,18)
• InChIKey: YOQURNKITXHJLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]propanamide
• IUPAC Traditional name: 3-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]propanamide
• Synonyms: 3-[4-(4-methyl-2-pyrimidinyl)-1-piperazinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.732101
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3297858
• LogD (pH = 7.4): -0.66717505
• Log P: -0.27689147
• Molar Refractivity: 70.3447 cm^3
• Polarizability: 26.354027 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.66
• LOG S: -1.76
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4