N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]furan-2-carboxamide

• ChemBase ID: 854665
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: c1(ncc(CN2CC(CNC(=O)c3occc3)CCC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C17H22N4O2S/c1-24-17-19-9-14(10-20-17)12-21-6-2-4-13(11-21)8-18-16(22)15-5-3-7-23-15/h3,5,7,9-10,13H,2,4,6,8,11-12H2,1H3,(H,18,22)
• InChIKey: DWPIMZHFJYGCPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]furan-2-carboxamide
• Synonyms: N-[(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.025767
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.031520106
• LogD (pH = 7.4): 1.500893
• Log P: 1.7447383
• Molar Refractivity: 96.5761 cm^3
• Polarizability: 36.455357 Å^3
• Polar Surface Area: 71.26 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: 1.25
• LOG S: -3.58
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5