N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide

• ChemBase ID: 360361
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)NCc1cc2c(c([nH]c2cc1)CC)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C19H22N4O2S/c1-4-15-12(3)14-8-13(5-6-16(14)22-15)9-20-18(25)10-26-19-21-11(2)7-17(24)23-19/h5-8,22H,4,9-10H2,1-3H3,(H,20,25)(H,21,23,24)
• InChIKey: NRDNQACZMGPZAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
• Synonyms: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.703132
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7087903
• LogD (pH = 7.4): 2.6904004
• Log P: 2.7090325
• Molar Refractivity: 106.4532 cm^3
• Polarizability: 40.88911 Å^3
• Polar Surface Area: 86.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.99
• LOG S: -4.45
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 6