1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-(2-methylquinolin-6-yl)piperidin-4-ol

• ChemBase ID: 313724
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(ncc(CN2CCC(c3cc4c(nc(cc4)C)cc3)(CC2)O)cn1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C22H27N5O/c1-3-23-21-24-13-17(14-25-21)15-27-10-8-22(28,9-11-27)19-6-7-20-18(12-19)5-4-16(2)26-20/h4-7,12-14,28H,3,8-11,15H2,1-2H3,(H,23,24,25)
• InChIKey: ABPOWHNZZRIBAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-(2-methylquinolin-6-yl)piperidin-4-ol
• IUPAC Traditional name: 1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-(2-methylquinolin-6-yl)piperidin-4-ol
• Synonyms: 1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-(2-methylquinolin-6-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.957869
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5186999
• LogD (pH = 7.4): 1.2791829
• Log P: 1.7548306
• Molar Refractivity: 112.8927 cm^3
• Polarizability: 43.811726 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.09
• LOG S: -1.88
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 5