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

• ChemBase ID: 608666
• Molecular Formular: C16H15Cl2N3O2S
• Molecular Mass: 384.2802
• Monoisotopic Mass: 383.0262031
• SMILES: c1(C(=O)N2CCSCC2)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: O=C(c1cnc(nc1O)Cc1c(Cl)cccc1Cl)N1CCSCC1
• InChI: InChI=1S/C16H15Cl2N3O2S/c17-12-2-1-3-13(18)10(12)8-14-19-9-11(15(22)20-14)16(23)21-4-6-24-7-5-21/h1-3,9H,4-8H2,(H,19,20,22)
• InChIKey: CJKLDIVQLJPXPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dichlorophenyl)methyl]-5-(thiomorpholine-4-carbonyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-[(2,6-dichlorophenyl)methyl]-5-(thiomorpholine-4-carbonyl)pyrimidin-4-ol
• Synonyms: 2-(2,6-dichlorobenzyl)-5-(thiomorpholin-4-ylcarbonyl)pyrimidin-4-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 1.97
• LOG S: -3.68

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.854941
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.046538
• LogD (pH = 7.4): 4.0463924
• Log P: 4.0465407
• Molar Refractivity: 98.2045 cm^3
• Polarizability: 36.875908 Å^3
• Polar Surface Area: 66.32 Å^2