1-(2-{[3-(pyridin-4-yl)propyl]amino}pyrimidin-4-yl)piperidin-3-ol

• ChemBase ID: 425823
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCCCc1ccncc1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCCCc1ccncc1
• InChI: InChI=1S/C17H23N5O/c23-15-4-2-12-22(13-15)16-7-11-20-17(21-16)19-8-1-3-14-5-9-18-10-6-14/h5-7,9-11,15,23H,1-4,8,12-13H2,(H,19,20,21)
• InChIKey: YMJHJYRCJFDBQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[3-(pyridin-4-yl)propyl]amino}pyrimidin-4-yl)piperidin-3-ol
• IUPAC Traditional name: 1-(2-{[3-(pyridin-4-yl)propyl]amino}pyrimidin-4-yl)piperidin-3-ol
• Synonyms: 1-{2-[(3-pyridin-4-ylpropyl)amino]pyrimidin-4-yl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.843195
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.32731223
• LogD (pH = 7.4): 1.743037
• Log P: 1.9192941
• Molar Refractivity: 92.9194 cm^3
• Polarizability: 34.05583 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.12
• LOG S: -2.0
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 6