2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[2-(1H-imidazol-1-yl)propyl]pyrimidine-5-carboxamide

• ChemBase ID: 566592
• Molecular Formular: C18H17Cl2N5O2
• Molecular Mass: 406.26588
• Monoisotopic Mass: 405.07593017
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NCC(n1cncc1)C
• Canonical SMILES: O=C(c1cnc(nc1O)Cc1c(Cl)cccc1Cl)NCC(n1cncc1)C
• InChI: InChI=1S/C18H17Cl2N5O2/c1-11(25-6-5-21-10-25)8-23-17(26)13-9-22-16(24-18(13)27)7-12-14(19)3-2-4-15(12)20/h2-6,9-11H,7-8H2,1H3,(H,23,26)(H,22,24,27)
• InChIKey: MNXHIWRNKNFUTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[2-(1H-imidazol-1-yl)propyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[2-(imidazol-1-yl)propyl]pyrimidine-5-carboxamide
• Synonyms: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-[2-(1H-imidazol-1-yl)propyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.861784
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1100206
• LogD (pH = 7.4): 3.6828759
• Log P: 3.7544198
• Molar Refractivity: 104.307 cm^3
• Polarizability: 39.11554 Å^3
• Polar Surface Area: 92.93 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: 2.63
• LOG S: -4.41
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6