N,1,3-trimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 655971
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(CCCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCCN(C(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C18H23N3O3S/c1-13-6-8-14(9-7-13)25-11-5-10-19(2)17(23)15-12-16(22)21(4)18(24)20(15)3/h6-9,12H,5,10-11H2,1-4H3
• InChIKey: ULACBBMAZWFYEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1,3-trimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N,1,3-trimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2,6-dioxopyrimidine-4-carboxamide
• Synonyms: N,1,3-trimethyl-N-{3-[(4-methylphenyl)thio]propyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7596381
• LogD (pH = 7.4): 1.7596383
• Log P: 1.7596383
• Molar Refractivity: 101.4873 cm^3
• Polarizability: 38.064087 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.58
• LOG S: -4.04
• Polar Surface Area: 64.31 Å^2
• Rotatable Bonds: 6