2-cyclopropyl-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-methylpyrimidine-5-carboxamide

• ChemBase ID: 521921
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(C(=O)N(CC(c2cc(O)ccc2)O)CC)c(nc(nc1)C1CC1)C
• Canonical SMILES: CCN(C(=O)c1cnc(nc1C)C1CC1)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C19H23N3O3/c1-3-22(11-17(24)14-5-4-6-15(23)9-14)19(25)16-10-20-18(13-7-8-13)21-12(16)2/h4-6,9-10,13,17,23-24H,3,7-8,11H2,1-2H3
• InChIKey: PFQLYGBJYGDQSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-methylpyrimidine-5-carboxamide
• Synonyms: 2-cyclopropyl-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.361598
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8842798
• LogD (pH = 7.4): 1.8797333
• Log P: 1.884434
• Molar Refractivity: 95.5138 cm^3
• Polarizability: 36.051224 Å^3
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.54
• LOG S: -1.57
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 6