[1-(2-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}ethyl)piperidin-2-yl]methanol

• ChemBase ID: 688970
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: n1c(nccc1c1ncccc1)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C17H23N5O/c23-13-14-5-2-4-11-22(14)12-10-20-17-19-9-7-16(21-17)15-6-1-3-8-18-15/h1,3,6-9,14,23H,2,4-5,10-13H2,(H,19,20,21)
• InChIKey: PALXVOUSZLPBHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}ethyl)piperidin-2-yl]methanol
• IUPAC Traditional name: [1-(2-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}ethyl)piperidin-2-yl]methanol
• Synonyms: [1-(2-{[4-(2-pyridinyl)-2-pyrimidinyl]amino}ethyl)-2-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.765488
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1929054
• LogD (pH = 7.4): 0.5671633
• Log P: 1.6412289
• Molar Refractivity: 91.221 cm^3
• Polarizability: 35.895115 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: 5
• H Donor: 2
• Log P: 1.73
• LOG S: -1.34
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 6