2-[(2,6-dichlorophenyl)methyl]-5-(2-methylpyrrolidine-1-carbonyl)pyrimidin-4-ol

• ChemBase ID: 557142
• Molecular Formular: C17H17Cl2N3O2
• Molecular Mass: 366.24178
• Monoisotopic Mass: 365.06978216
• SMILES: C(=O)(c1c(nc(nc1)Cc1c(Cl)cccc1Cl)O)N1C(CCC1)C
• Canonical SMILES: CC1CCCN1C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H17Cl2N3O2/c1-10-4-3-7-22(10)17(24)12-9-20-15(21-16(12)23)8-11-13(18)5-2-6-14(11)19/h2,5-6,9-10H,3-4,7-8H2,1H3,(H,20,21,23)
• InChIKey: CJILNVNHZVOPPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dichlorophenyl)methyl]-5-(2-methylpyrrolidine-1-carbonyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-[(2,6-dichlorophenyl)methyl]-5-(2-methylpyrrolidine-1-carbonyl)pyrimidin-4-ol
• Synonyms: 2-(2,6-dichlorobenzyl)-5-[(2-methylpyrrolidin-1-yl)carbonyl]pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.853491
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5205526
• LogD (pH = 7.4): 4.5204067
• Log P: 4.520555
• Molar Refractivity: 94.8042 cm^3
• Polarizability: 35.63784 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.57
• LOG S: -4.07
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3