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

• ChemBase ID: 854499
• Molecular Formular: C16H13Cl2N5O2
• Molecular Mass: 378.21272
• Monoisotopic Mass: 377.04463004
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NCc1ncc[nH]1
• Canonical SMILES: O=C(c1cnc(nc1O)Cc1c(Cl)cccc1Cl)NCc1ncc[nH]1
• InChI: InChI=1S/C16H13Cl2N5O2/c17-11-2-1-3-12(18)9(11)6-13-21-7-10(16(25)23-13)15(24)22-8-14-19-4-5-20-14/h1-5,7H,6,8H2,(H,19,20)(H,22,24)(H,21,23,25)
• InChIKey: WRGGPZCLGKUSIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.84688
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.5728238
• LogD (pH = 7.4): 3.2097986
• Log P: 3.2357008
• Molar Refractivity: 94.8421 cm^3
• Polarizability: 35.461987 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.95
• LOG S: -3.62
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 5