2-amino-6-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyrimidin-4-ol

• ChemBase ID: 702010
• Molecular Formular: C15H23N7O
• Molecular Mass: 317.38942
• Monoisotopic Mass: 317.19640839
• SMILES: n1c(N2CCN(Cc3n(ccn3)CCC)CC2)cc(nc1N)O
• Canonical SMILES: CCCn1ccnc1CN1CCN(CC1)c1cc(O)nc(n1)N
• InChI: InChI=1S/C15H23N7O/c1-2-4-21-5-3-17-13(21)11-20-6-8-22(9-7-20)12-10-14(23)19-15(16)18-12/h3,5,10H,2,4,6-9,11H2,1H3,(H3,16,18,19,23)
• InChIKey: IFUCNUDGMMFCOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyrimidin-4-ol
• IUPAC Traditional name: 2-amino-6-{4-[(1-propylimidazol-2-yl)methyl]piperazin-1-yl}pyrimidin-4-ol
• Synonyms: 2-amino-6-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.552534
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.78485537
• LogD (pH = 7.4): 1.4951549
• Log P: 1.5222846
• Molar Refractivity: 91.519 cm^3
• Polarizability: 33.299835 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.11
• LOG S: -1.46
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5