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

• ChemBase ID: 702691
• Molecular Formular: C17H19Cl2N3O2
• Molecular Mass: 368.25766
• Monoisotopic Mass: 367.08543222
• SMILES: c1(C(=O)N(CC(C)C)C)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: CC(CN(C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl)C)C
• InChI: InChI=1S/C17H19Cl2N3O2/c1-10(2)9-22(3)17(24)12-8-20-15(21-16(12)23)7-11-13(18)5-4-6-14(11)19/h4-6,8,10H,7,9H2,1-3H3,(H,20,21,23)
• InChIKey: SWCIBDWSMHUNHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide
• Synonyms: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-isobutyl-N-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.859123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9588785
• LogD (pH = 7.4): 4.958734
• Log P: 4.958881
• Molar Refractivity: 96.5886 cm^3
• Polarizability: 36.35147 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.05
• LOG S: -4.49
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5