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

• ChemBase ID: 526793
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: n1c(N2CCC(CC2)O)ccnc1NCC(Oc1cnccc1)C
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C17H23N5O2/c1-13(24-15-3-2-7-18-12-15)11-20-17-19-8-4-16(21-17)22-9-5-14(23)6-10-22/h2-4,7-8,12-14,23H,5-6,9-11H2,1H3,(H,19,20,21)
• InChIKey: BGXWGZHIZRXBCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.651112
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.24187864
• LogD (pH = 7.4): 0.89691144
• Log P: 1.0648128
• Molar Refractivity: 94.1426 cm^3
• Polarizability: 34.825714 Å^3
• Polar Surface Area: 83.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.62
• LOG S: -2.98
• Polar Surface Area: 83.4 Å^2
• Rotatable Bonds: 6