N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase ID: 575983
• Molecular Formular: C16H19ClN4O3
• Molecular Mass: 350.80006
• Monoisotopic Mass: 350.11456817
• SMILES: c1(C(=O)NCC(COc2ccc(Cl)cc2)O)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCC(COc1ccc(cc1)Cl)O
• InChI: InChI=1S/C16H19ClN4O3/c1-2-18-16-20-7-11(8-21-16)15(23)19-9-13(22)10-24-14-5-3-12(17)4-6-14/h3-8,13,22H,2,9-10H2,1H3,(H,19,23)(H,18,20,21)
• InChIKey: MJVAKAYRAYYQMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-2-(ethylamino)pyrimidine-5-carboxamide
• Synonyms: N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-2-(ethylamino)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.533858
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.2500935
• LogD (pH = 7.4): 1.2501818
• Log P: 1.2501832
• Molar Refractivity: 92.9053 cm^3
• Polarizability: 34.55049 Å^3
• Polar Surface Area: 96.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.73
• LOG S: -3.23
• Polar Surface Area: 96.37 Å^2
• Rotatable Bonds: 8