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

• ChemBase ID: 319156
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: n1c(nccc1c1cnccc1)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C17H23N5O/c23-13-15-5-1-2-10-22(15)11-9-20-17-19-8-6-16(21-17)14-4-3-7-18-12-14/h3-4,6-8,12,15,23H,1-2,5,9-11,13H2,(H,19,20,21)
• InChIKey: YXCBUPHIMGZSBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}ethyl)piperidin-2-yl]methanol
• IUPAC Traditional name: [1-(2-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}ethyl)piperidin-2-yl]methanol
• Synonyms: [1-(2-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}ethyl)-2-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.83255
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.606455
• LogD (pH = 7.4): 0.17317903
• Log P: 1.2553786
• Molar Refractivity: 91.593 cm^3
• Polarizability: 35.890087 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: 1.79
• LOG S: -1.34
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 6