5-{1-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide

• ChemBase ID: 647800
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C(c2sc(C(=O)NC)cc2)CCC1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H20N4O4S/c1-18-16(24)13-5-4-12(26-13)11-3-2-8-21(11)15(23)7-10-20-9-6-14(22)19-17(20)25/h4-6,9,11H,2-3,7-8,10H2,1H3,(H,18,24)(H,19,22,25)
• InChIKey: AXFIHNSJELIYNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide
• IUPAC Traditional name: 5-{1-[3-(2,4-dioxo-3H-pyrimidin-1-yl)propanoyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide
• Synonyms: 5-{1-[3-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)propanoyl]-2-pyrrolidinyl}-N-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.761995
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.03344187
• LogD (pH = 7.4): 0.03160398
• Log P: 0.033465434
• Molar Refractivity: 95.7385 cm^3
• Polarizability: 36.00823 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.89
• LOG S: -2.5
• Polar Surface Area: 104.27 Å^2
• Rotatable Bonds: 5