N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 725669
• Molecular Formular: C14H18N4O3S
• Molecular Mass: 322.38272
• Monoisotopic Mass: 322.10996146
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NCC(c1c(ccs1)C)N(C)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NCC(c1sccc1C)N(C)C
• InChI: InChI=1S/C14H18N4O3S/c1-8-4-5-22-12(8)10(18(2)3)7-15-13(20)9-6-11(19)17-14(21)16-9/h4-6,10H,7H2,1-3H3,(H,15,20)(H2,16,17,19,21)
• InChIKey: QEULQJMZMLYMFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• Synonyms: N-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.926544
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2769551
• LogD (pH = 7.4): -0.5198397
• Log P: -0.048890684
• Molar Refractivity: 84.2265 cm^3
• Polarizability: 31.583746 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.56
• LOG S: -2.03
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 5