2-(2-methyl-1,3-thiazol-4-yl)-5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)pyrimidin-4-ol

• ChemBase ID: 686339
• Molecular Formular: C20H18N4O2S
• Molecular Mass: 378.44752
• Monoisotopic Mass: 378.11504684
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N2CC=C(CC2)c2ccccc2)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C20H18N4O2S/c1-13-22-17(12-27-13)18-21-11-16(19(25)23-18)20(26)24-9-7-15(8-10-24)14-5-3-2-4-6-14/h2-7,11-12H,8-10H2,1H3,(H,21,23,25)
• InChIKey: FXTRMIDUEZMIER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-4-yl)-5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-(2-methyl-1,3-thiazol-4-yl)-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrimidin-4-ol
• Synonyms: 2-(2-methyl-1,3-thiazol-4-yl)-5-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.581271
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.135237
• LogD (pH = 7.4): 4.1349626
• Log P: 4.1352406
• Molar Refractivity: 116.0583 cm^3
• Polarizability: 39.727993 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.83
• LOG S: -3.52
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 3