N-[2-(benzylsulfanyl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 602859
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCSCc1ccccc1)C
• Canonical SMILES: O=c1cc(C(=O)NCCSCc2ccccc2)n(c(=O)n1C)C
• InChI: InChI=1S/C16H19N3O3S/c1-18-13(10-14(20)19(2)16(18)22)15(21)17-8-9-23-11-12-6-4-3-5-7-12/h3-7,10H,8-9,11H2,1-2H3,(H,17,21)
• InChIKey: KVTDGKCBGNZABT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(benzylsulfanyl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-[2-(benzylsulfanyl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• Synonyms: N-[2-(benzylthio)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.172474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0494852
• LogD (pH = 7.4): 1.0494853
• Log P: 1.0494853
• Molar Refractivity: 91.5746 cm^3
• Polarizability: 34.48461 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.85
• LOG S: -3.21
• Polar Surface Area: 73.1 Å^2
• Rotatable Bonds: 6