5-methyl-2-[3-(thiomorpholin-4-ylmethyl)phenyl]-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 836092
• Molecular Formular: C17H18F3N3OS
• Molecular Mass: 369.4045296
• Monoisotopic Mass: 369.11226787
• SMILES: c1(nc([nH]c(=O)c1C)c1cc(CN2CCSCC2)ccc1)C(F)(F)F
• Canonical SMILES: Cc1c(=O)[nH]c(nc1C(F)(F)F)c1cccc(c1)CN1CCSCC1
• InChI: InChI=1S/C17H18F3N3OS/c1-11-14(17(18,19)20)21-15(22-16(11)24)13-4-2-3-12(9-13)10-23-5-7-25-8-6-23/h2-4,9H,5-8,10H2,1H3,(H,21,22,24)
• InChIKey: NOPCBCHMHXPLFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-[3-(thiomorpholin-4-ylmethyl)phenyl]-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-methyl-2-[3-(thiomorpholin-4-ylmethyl)phenyl]-6-(trifluoromethyl)-3H-pyrimidin-4-one
• Synonyms: 5-methyl-2-[3-(thiomorpholin-4-ylmethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.358526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5534533
• LogD (pH = 7.4): 2.2346838
• Log P: 2.4500382
• Molar Refractivity: 94.8007 cm^3
• Polarizability: 34.622253 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -4.29
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3