1-(2-{[4-(4-methylphenyl)-5-(pyridin-3-yl)pyrimidin-2-yl]amino}ethyl)piperidin-3-ol

• ChemBase ID: 754612
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: c1(c(cnc(n1)NCCN1CC(O)CCC1)c1cnccc1)c1ccc(cc1)C
• Canonical SMILES: OC1CCCN(C1)CCNc1ncc(c(n1)c1ccc(cc1)C)c1cccnc1
• InChI: InChI=1S/C23H27N5O/c1-17-6-8-18(9-7-17)22-21(19-4-2-10-24-14-19)15-26-23(27-22)25-11-13-28-12-3-5-20(29)16-28/h2,4,6-10,14-15,20,29H,3,5,11-13,16H2,1H3,(H,25,26,27)
• InChIKey: PFBDEUZXIMQFID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[4-(4-methylphenyl)-5-(pyridin-3-yl)pyrimidin-2-yl]amino}ethyl)piperidin-3-ol
• IUPAC Traditional name: 1-(2-{[4-(4-methylphenyl)-5-(pyridin-3-yl)pyrimidin-2-yl]amino}ethyl)piperidin-3-ol
• Synonyms: 1-(2-{[4-(4-methylphenyl)-5-pyridin-3-ylpyrimidin-2-yl]amino}ethyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.72108
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.3314029
• LogD (pH = 7.4): 2.1433668
• Log P: 2.9714568
• Molar Refractivity: 117.1694 cm^3
• Polarizability: 46.829586 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: 3.25
• LOG S: -3.81
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 6