2-[(2,6-dichlorophenyl)methyl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase ID: 855034
• Molecular Formular: C18H17Cl2N5O2
• Molecular Mass: 406.26588
• Monoisotopic Mass: 405.07593017
• SMILES: c1(c([nH]nc1C)C)CNC(=O)c1c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: O=C(c1cnc(nc1O)Cc1c(Cl)cccc1Cl)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H17Cl2N5O2/c1-9-12(10(2)25-24-9)7-22-17(26)13-8-21-16(23-18(13)27)6-11-14(19)4-3-5-15(11)20/h3-5,8H,6-7H2,1-2H3,(H,22,26)(H,24,25)(H,21,23,27)
• InChIKey: YEJCYVLXAPLWLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dichlorophenyl)methyl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxypyrimidine-5-carboxamide
• IUPAC Traditional name: 2-[(2,6-dichlorophenyl)methyl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxypyrimidine-5-carboxamide
• Synonyms: 2-(2,6-dichlorobenzyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxypyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.855363
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.8868039
• LogD (pH = 7.4): 3.8894506
• Log P: 3.8896341
• Molar Refractivity: 105.9889 cm^3
• Polarizability: 38.956165 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: 3.5
• LOG S: -5.15
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 5