6-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 618753
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: C1(=C(NC(=O)NC1c1sccc1)C)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccs1)C(=O)NCc1cnc(cn1)C)C
• InChI: InChI=1S/C16H17N5O2S/c1-9-6-18-11(7-17-9)8-19-15(22)13-10(2)20-16(23)21-14(13)12-4-3-5-24-12/h3-7,14H,8H2,1-2H3,(H,19,22)(H2,20,21,23)
• InChIKey: DNYQAUFIJDXXEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: 4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-6-(thiophen-2-yl)-3,6-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: 6-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-4-(2-thienyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.428139
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.66416335
• LogD (pH = 7.4): -0.66415167
• Log P: -0.66414785
• Molar Refractivity: 89.8931 cm^3
• Polarizability: 34.08147 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.59
• LOG S: -2.21
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 4