1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase ID: 313824
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: C(=O)(N1CCC(CC1)(c1cnccc1)O)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C17H21N5O2/c1-2-19-16-20-10-13(11-21-16)15(23)22-8-5-17(24,6-9-22)14-4-3-7-18-12-14/h3-4,7,10-12,24H,2,5-6,8-9H2,1H3,(H,19,20,21)
• InChIKey: HRWRQXRJAGIDRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC Traditional name: 1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(pyridin-3-yl)piperidin-4-ol
• Synonyms: 1-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-4-(3-pyridinyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.773082
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.4498387
• LogD (pH = 7.4): -0.3960137
• Log P: -0.395271
• Molar Refractivity: 92.5521 cm^3
• Polarizability: 34.011364 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: -1.19
• LOG S: -1.88
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 4