N-(1H-indol-2-ylmethyl)-2-(pyrimidin-2-ylsulfanyl)acetamide

• ChemBase ID: 553162
• Molecular Formular: C15H14N4OS
• Molecular Mass: 298.36286
• Monoisotopic Mass: 298.08883209
• SMILES: [nH]1c(cc2c1cccc2)CNC(=O)CSc1ncccn1
• Canonical SMILES: O=C(NCc1cc2c([nH]1)cccc2)CSc1ncccn1
• InChI: InChI=1S/C15H14N4OS/c20-14(10-21-15-16-6-3-7-17-15)18-9-12-8-11-4-1-2-5-13(11)19-12/h1-8,19H,9-10H2,(H,18,20)
• InChIKey: RUFBITGKXHFBGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-2-ylmethyl)-2-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC Traditional name: N-(1H-indol-2-ylmethyl)-2-(pyrimidin-2-ylsulfanyl)acetamide
• Synonyms: N-(1H-indol-2-ylmethyl)-2-(2-pyrimidinylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.825444
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6832932
• LogD (pH = 7.4): 1.6833568
• Log P: 1.6833577
• Molar Refractivity: 83.9549 cm^3
• Polarizability: 33.146908 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.32
• LOG S: -3.85
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5