N-(2-hydroxyethyl)-2-(morpholin-4-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidine-5-carboxamide

• ChemBase ID: 719861
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(ncc(C(=O)N(C/C=C/c2ccccc2)CCO)cn1)N1CCOCC1
• Canonical SMILES: OCCN(C(=O)c1cnc(nc1)N1CCOCC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H24N4O3/c25-12-9-23(8-4-7-17-5-2-1-3-6-17)19(26)18-15-21-20(22-16-18)24-10-13-27-14-11-24/h1-7,15-16,25H,8-14H2/b7-4+
• InChIKey: RXUMMPXFFULOLC-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-2-(morpholin-4-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-2-(morpholin-4-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidine-5-carboxamide
• Synonyms: N-(2-hydroxyethyl)-2-morpholin-4-yl-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.572986
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5602945
• LogD (pH = 7.4): 1.5603435
• Log P: 1.5603441
• Molar Refractivity: 106.2667 cm^3
• Polarizability: 39.10835 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.11
• LOG S: -2.83
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 7