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

• ChemBase ID: 834218
• Molecular Formular: C20H18Cl2N4O2
• Molecular Mass: 417.28852
• Monoisotopic Mass: 416.0806812
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NCCCc1ncccc1
• Canonical SMILES: O=C(c1cnc(nc1O)Cc1c(Cl)cccc1Cl)NCCCc1ccccn1
• InChI: InChI=1S/C20H18Cl2N4O2/c21-16-7-3-8-17(22)14(16)11-18-25-12-15(20(28)26-18)19(27)24-10-4-6-13-5-1-2-9-23-13/h1-3,5,7-9,12H,4,6,10-11H2,(H,24,27)(H,25,26,28)
• InChIKey: TZSNXKYLFGKXEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.863151
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.5679927
• LogD (pH = 7.4): 4.614878
• Log P: 4.6156645
• Molar Refractivity: 109.3356 cm^3
• Polarizability: 41.353825 Å^3
• Polar Surface Area: 88.0 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: 3.53
• LOG S: -3.96
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 7