5-ethyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyrimidin-2-amine

• ChemBase ID: 499844
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c1(ncc(cn1)CC)NCC(N1CCOCC1)c1ccncc1
• Canonical SMILES: CCc1cnc(nc1)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C17H23N5O/c1-2-14-11-19-17(20-12-14)21-13-16(15-3-5-18-6-4-15)22-7-9-23-10-8-22/h3-6,11-12,16H,2,7-10,13H2,1H3,(H,19,20,21)
• InChIKey: PEYVWTLLTKVMTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyrimidin-2-amine
• IUPAC Traditional name: 5-ethyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyrimidin-2-amine
• Synonyms: 5-ethyl-N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.529366
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.871724
• LogD (pH = 7.4): 1.5072668
• Log P: 1.5260015
• Molar Refractivity: 91.7238 cm^3
• Polarizability: 34.514057 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.07
• LOG S: -0.09
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 6