N-(1-benzothiophen-5-ylmethyl)-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamide

• ChemBase ID: 852297
• Molecular Formular: C18H19N3O2S
• Molecular Mass: 341.42736
• Monoisotopic Mass: 341.11979786
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCc1cc2c(scc2)cc1
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C18H19N3O2S/c1-12-9-13(2)21(18(23)20-12)7-5-17(22)19-11-14-3-4-16-15(10-14)6-8-24-16/h3-4,6,8-10H,5,7,11H2,1-2H3,(H,19,22)
• InChIKey: XHOOUPASFBJGFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-5-ylmethyl)-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamide
• IUPAC Traditional name: N-(1-benzothiophen-5-ylmethyl)-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanamide
• Synonyms: N-(1-benzothien-5-ylmethyl)-3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.564523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7676444
• LogD (pH = 7.4): 1.7676449
• Log P: 1.7676449
• Molar Refractivity: 95.7267 cm^3
• Polarizability: 37.073696 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.58
• LOG S: -3.89
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 5