2-(2-methyl-1,3-thiazol-4-yl)-5-(2-phenylmorpholine-4-carbonyl)pyrimidin-4-ol

• ChemBase ID: 316958
• Molecular Formular: C19H18N4O3S
• Molecular Mass: 382.43622
• Monoisotopic Mass: 382.10996146
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N2CC(OCC2)c2ccccc2)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N1CCOC(C1)c1ccccc1
• InChI: InChI=1S/C19H18N4O3S/c1-12-21-15(11-27-12)17-20-9-14(18(24)22-17)19(25)23-7-8-26-16(10-23)13-5-3-2-4-6-13/h2-6,9,11,16H,7-8,10H2,1H3,(H,20,22,24)
• InChIKey: UMTKMUCXUFLQJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-4-yl)-5-(2-phenylmorpholine-4-carbonyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-(2-methyl-1,3-thiazol-4-yl)-5-(2-phenylmorpholine-4-carbonyl)pyrimidin-4-ol
• Synonyms: 2-(2-methyl-1,3-thiazol-4-yl)-5-[(2-phenylmorpholin-4-yl)carbonyl]pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.580877
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3170815
• LogD (pH = 7.4): 3.3168068
• Log P: 3.317085
• Molar Refractivity: 111.934 cm^3
• Polarizability: 38.77487 Å^3
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.93
• LOG S: -2.78
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 3