N-(butan-2-yl)-2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-methylpyrimidine-5-carboxamide

• ChemBase ID: 862159
• Molecular Formular: C17H19Cl2N3O2
• Molecular Mass: 368.25766
• Monoisotopic Mass: 367.08543222
• SMILES: c1(C(=O)N(C(CC)C)C)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: CCC(N(C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl)C)C
• InChI: InChI=1S/C17H19Cl2N3O2/c1-4-10(2)22(3)17(24)12-9-20-15(21-16(12)23)8-11-13(18)6-5-7-14(11)19/h5-7,9-10H,4,8H2,1-3H3,(H,20,21,23)
• InChIKey: XPSRHSUYNVTKQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.856543
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9884725
• LogD (pH = 7.4): 4.988327
• Log P: 4.988475
• Molar Refractivity: 96.5358 cm^3
• Polarizability: 36.351448 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