1-(2-{[2-(1H-imidazol-2-yl)ethyl]amino}pyrimidin-4-yl)piperidin-4-ol

• ChemBase ID: 571000
• Molecular Formular: C14H20N6O
• Molecular Mass: 288.3482
• Monoisotopic Mass: 288.16985929
• SMILES: n1c(N2CCC(CC2)O)ccnc1NCCc1ncc[nH]1
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)NCCc1ncc[nH]1
• InChI: InChI=1S/C14H20N6O/c21-11-3-9-20(10-4-11)13-2-6-18-14(19-13)17-5-1-12-15-7-8-16-12/h2,6-8,11,21H,1,3-5,9-10H2,(H,15,16)(H,17,18,19)
• InChIKey: FVQUFMZSVQMXSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[2-(1H-imidazol-2-yl)ethyl]amino}pyrimidin-4-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(2-{[2-(1H-imidazol-2-yl)ethyl]amino}pyrimidin-4-yl)piperidin-4-ol
• Synonyms: 1-(2-{[2-(1H-imidazol-2-yl)ethyl]amino}pyrimidin-4-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.624302
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.1058009
• LogD (pH = 7.4): -0.23877437
• Log P: 0.13804287
• Molar Refractivity: 82.9223 cm^3
• Polarizability: 29.95291 Å^3
• Polar Surface Area: 89.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.21
• LOG S: -2.79
• Polar Surface Area: 89.96 Å^2
• Rotatable Bonds: 5