1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase ID: 394586
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C18H23N5O2/c1-3-19-17-21-11-14(12-22-17)16(24)23-8-6-18(25,7-9-23)15-5-4-13(2)10-20-15/h4-5,10-12,25H,3,6-9H2,1-2H3,(H,19,21,22)
• InChIKey: CRZWPEMFNAWUMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• Synonyms: 1-{[2-(ethylamino)pyrimidin-5-yl]carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.392424
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.38532344
• LogD (pH = 7.4): 0.50226617
• Log P: 0.5040007
• Molar Refractivity: 97.2213 cm^3
• Polarizability: 35.773445 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.73
• LOG S: -2.38
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 4