6,6-dimethyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-5-oxothiomorpholine-3-carboxamide

• ChemBase ID: 604704
• Molecular Formular: C16H23N5O3S
• Molecular Mass: 365.45052
• Monoisotopic Mass: 365.15216062
• SMILES: N1C(=O)C(SCC1C(=O)NCc1cc(N2CCOCC2)ncn1)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C16H23N5O3S/c1-16(2)15(23)20-12(9-25-16)14(22)17-8-11-7-13(19-10-18-11)21-3-5-24-6-4-21/h7,10,12H,3-6,8-9H2,1-2H3,(H,17,22)(H,20,23)
• InChIKey: CDOZRWPKKLXTFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dimethyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-5-oxothiomorpholine-3-carboxamide
• IUPAC Traditional name: 6,6-dimethyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-5-oxothiomorpholine-3-carboxamide
• Synonyms: 6,6-dimethyl-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-5-oxo-3-thiomorpholinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.595279
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.17459352
• LogD (pH = 7.4): -0.1501786
• Log P: -0.14960924
• Molar Refractivity: 96.4043 cm^3
• Polarizability: 36.5683 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.33
• LOG S: -2.04
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 4