N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetamide

• ChemBase ID: 852534
• Molecular Formular: C17H27N5O2S
• Molecular Mass: 365.49358
• Monoisotopic Mass: 365.18854613
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)CSCCN1CCCC1
• Canonical SMILES: O=C(NCc1ncnc(c1)N1CCOCC1)CSCCN1CCCC1
• InChI: InChI=1S/C17H27N5O2S/c23-17(13-25-10-7-21-3-1-2-4-21)18-12-15-11-16(20-14-19-15)22-5-8-24-9-6-22/h11,14H,1-10,12-13H2,(H,18,23)
• InChIKey: QFOFKUSRVFNZED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetamide
• IUPAC Traditional name: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetamide
• Synonyms: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-2-{[2-(1-pyrrolidinyl)ethyl]thio}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.78027
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8176763
• LogD (pH = 7.4): -1.1442008
• Log P: 0.33815452
• Molar Refractivity: 102.1774 cm^3
• Polarizability: 38.66609 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.1
• LOG S: -3.09
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 8