5-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}-N-propylpyrimidin-2-amine

• ChemBase ID: 376093
• Molecular Formular: C17H25N7O
• Molecular Mass: 343.4267
• Monoisotopic Mass: 343.21205846
• SMILES: n1c(N2CCN(Cc3cnc(nc3)NCCC)CC2)nccc1OC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCN(CC1)c1nccc(n1)OC
• InChI: InChI=1S/C17H25N7O/c1-3-5-18-16-20-11-14(12-21-16)13-23-7-9-24(10-8-23)17-19-6-4-15(22-17)25-2/h4,6,11-12H,3,5,7-10,13H2,1-2H3,(H,18,20,21)
• InChIKey: RQAKOYHWOCFGPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC Traditional name: 5-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}-N-propylpyrimidin-2-amine
• Synonyms: 5-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}-N-propylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.871958
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.0198364
• LogD (pH = 7.4): 1.9130679
• Log P: 1.9523284
• Molar Refractivity: 100.613 cm^3
• Polarizability: 36.681267 Å^3
• Polar Surface Area: 79.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.38
• LOG S: -2.73
• Polar Surface Area: 79.3 Å^2
• Rotatable Bonds: 7