N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-2-(pyrimidin-2-ylsulfanyl)acetamide

• ChemBase ID: 721151
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: c1(N2CCOCC2)c(CNC(=O)CSc2ncccn2)cccn1
• Canonical SMILES: O=C(CSc1ncccn1)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C16H19N5O2S/c22-14(12-24-16-18-5-2-6-19-16)20-11-13-3-1-4-17-15(13)21-7-9-23-10-8-21/h1-6H,7-12H2,(H,20,22)
• InChIKey: XIPHRNRDPDGHLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-2-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC Traditional name: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-2-(pyrimidin-2-ylsulfanyl)acetamide
• Synonyms: N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}-2-(2-pyrimidinylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.593105
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.2651959
• LogD (pH = 7.4): 0.9089359
• Log P: 0.9309231
• Molar Refractivity: 94.6506 cm^3
• Polarizability: 35.54015 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.2
• LOG S: -3.07
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6