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

• ChemBase ID: 432847
• Molecular Formular: C20H18Cl2N4O2
• Molecular Mass: 417.28852
• Monoisotopic Mass: 416.0806812
• SMILES: c1(C(=O)N(CCc2ncccc2)C)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl)CCc1ccccn1
• InChI: InChI=1S/C20H18Cl2N4O2/c1-26(10-8-13-5-2-3-9-23-13)20(28)15-12-24-18(25-19(15)27)11-14-16(21)6-4-7-17(14)22/h2-7,9,12H,8,10-11H2,1H3,(H,24,25,27)
• InChIKey: JSACEQRSEJUIMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide
• Synonyms: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-methyl-N-(2-pyridin-2-ylethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.859025
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.5327077
• LogD (pH = 7.4): 4.5762124
• Log P: 4.576952
• Molar Refractivity: 109.4773 cm^3
• Polarizability: 41.353535 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.34
• LOG S: -2.94
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 6