2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[(1r,4r)-4-hydroxycyclohexyl]pyrimidine-5-carboxamide

• ChemBase ID: 479571
• Molecular Formular: C18H19Cl2N3O3
• Molecular Mass: 396.26776
• Monoisotopic Mass: 395.08034684
• SMILES: c1(C(=O)N[C@@H]2CC[C@H](CC2)O)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H19Cl2N3O3/c19-14-2-1-3-15(20)12(14)8-16-21-9-13(18(26)23-16)17(25)22-10-4-6-11(24)7-5-10/h1-3,9-11,24H,4-8H2,(H,22,25)(H,21,23,26)/t10-,11-
• InChIKey: CMTOPKHLYGLOOU-XYPYZODXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[(1r,4r)-4-hydroxycyclohexyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[(1r,4r)-4-hydroxycyclohexyl]pyrimidine-5-carboxamide
• Synonyms: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-(trans-4-hydroxycyclohexyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.862984
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.8525462
• LogD (pH = 7.4): 3.8524036
• Log P: 3.8525488
• Molar Refractivity: 100.6314 cm^3
• Polarizability: 38.13366 Å^3
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.75
• LOG S: -4.44
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 4