2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[3-(1H-pyrazol-1-yl)propyl]pyrimidine-5-carboxamide

• ChemBase ID: 315048
• Molecular Formular: C18H17Cl2N5O2
• Molecular Mass: 406.26588
• Monoisotopic Mass: 405.07593017
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NCCCn1nccc1
• Canonical SMILES: O=C(c1cnc(nc1O)Cc1c(Cl)cccc1Cl)NCCCn1cccn1
• InChI: InChI=1S/C18H17Cl2N5O2/c19-14-4-1-5-15(20)12(14)10-16-22-11-13(18(27)24-16)17(26)21-6-2-8-25-9-3-7-23-25/h1,3-5,7,9,11H,2,6,8,10H2,(H,21,26)(H,22,24,27)
• InChIKey: AINLLVKXPGSYDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.863091
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7097716
• LogD (pH = 7.4): 3.7097633
• Log P: 3.7099102
• Molar Refractivity: 115.8055 cm^3
• Polarizability: 39.110237 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.87
• LOG S: -4.61
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 7