N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase ID: 617158
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1sc2c(c1)CC(CC2)C
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H23N3O2S/c1-11-4-5-15-14(8-11)10-16(24-15)17(22)19-6-7-21-13(3)9-12(2)20-18(21)23/h9-11H,4-8H2,1-3H3,(H,19,22)
• InChIKey: WPEIYVHIVHYUNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• Synonyms: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.635181
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6960485
• LogD (pH = 7.4): 2.6960487
• Log P: 2.6960487
• Molar Refractivity: 97.194 cm^3
• Polarizability: 35.870373 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.55
• LOG S: -3.9
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 4