2-[(2,6-dichlorophenyl)methyl]-5-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)pyrimidin-4-ol

• ChemBase ID: 484248
• Molecular Formular: C18H17Cl2N3O2
• Molecular Mass: 378.25248
• Monoisotopic Mass: 377.06978216
• SMILES: C(=O)(c1c(nc(nc1)Cc1c(Cl)cccc1Cl)O)N1C(C=CC1)CC
• Canonical SMILES: CCC1C=CCN1C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H17Cl2N3O2/c1-2-11-5-4-8-23(11)18(25)13-10-21-16(22-17(13)24)9-12-14(19)6-3-7-15(12)20/h3-7,10-11H,2,8-9H2,1H3,(H,21,22,24)
• InChIKey: BLUWTFPVKMMVKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dichlorophenyl)methyl]-5-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-[(2,6-dichlorophenyl)methyl]-5-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)pyrimidin-4-ol
• Synonyms: 2-(2,6-dichlorobenzyl)-5-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.845906
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.0072026
• LogD (pH = 7.4): 5.007054
• Log P: 5.007205
• Molar Refractivity: 100.1368 cm^3
• Polarizability: 37.219727 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -4.45
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4