2-ethyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase ID: 749444
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: C(=O)(c1cnc(nc1)CC)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C18H23N5O2/c1-2-17-20-11-14(12-21-17)18(24)22-13-16(15-5-3-4-6-19-15)23-7-9-25-10-8-23/h3-6,11-12,16H,2,7-10,13H2,1H3,(H,22,24)
• InChIKey: IMENVHRLULBSNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide
• Synonyms: 2-ethyl-N-[2-(4-morpholinyl)-2-(2-pyridinyl)ethyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.175924
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6943144
• LogD (pH = 7.4): 0.7503595
• Log P: 0.75112414
• Molar Refractivity: 94.7211 cm^3
• Polarizability: 36.225628 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.2
• LOG S: -0.67
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6