2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[2-(5-methylfuran-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase ID: 528051
• Molecular Formular: C19H17Cl2N3O3
• Molecular Mass: 406.26258
• Monoisotopic Mass: 405.06469678
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NCCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C19H17Cl2N3O3/c1-11-5-6-12(27-11)7-8-22-18(25)14-10-23-17(24-19(14)26)9-13-15(20)3-2-4-16(13)21/h2-6,10H,7-9H2,1H3,(H,22,25)(H,23,24,26)
• InChIKey: HQJKJFYQHJQDBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[2-(5-methylfuran-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[2-(5-methylfuran-2-yl)ethyl]pyrimidine-5-carboxamide
• Synonyms: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-[2-(5-methyl-2-furyl)ethyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.862688
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.510415
• LogD (pH = 7.4): 4.5102725
• Log P: 4.510418
• Molar Refractivity: 104.9663 cm^3
• Polarizability: 39.0897 Å^3
• Polar Surface Area: 88.25 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: 4.03
• LOG S: -5.6
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 6