1-(2-{[2-(1H-1,2,3-triazol-1-yl)ethyl]amino}pyrimidin-4-yl)piperidin-4-ol

• ChemBase ID: 621367
• Molecular Formular: C13H19N7O
• Molecular Mass: 289.33626
• Monoisotopic Mass: 289.16510826
• SMILES: n1c(N2CCC(CC2)O)ccnc1NCCn1nncc1
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)NCCn1ccnn1
• InChI: InChI=1S/C13H19N7O/c21-11-2-7-19(8-3-11)12-1-4-14-13(17-12)15-5-9-20-10-6-16-18-20/h1,4,6,10-11,21H,2-3,5,7-9H2,(H,14,15,17)
• InChIKey: ZHSFMHSKZDNISV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[2-(1H-1,2,3-triazol-1-yl)ethyl]amino}pyrimidin-4-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(2-{[2-(1,2,3-triazol-1-yl)ethyl]amino}pyrimidin-4-yl)piperidin-4-ol
• Synonyms: 1-(2-{[2-(1H-1,2,3-triazol-1-yl)ethyl]amino}pyrimidin-4-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8886175
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.172209
• LogD (pH = 7.4): -0.09944408
• Log P: 0.07056568
• Molar Refractivity: 92.6779 cm^3
• Polarizability: 29.099342 Å^3
• Polar Surface Area: 91.99 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: 0.01
• LOG S: -2.63
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 5