N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 417699
• Molecular Formular: C12H15N3O3S
• Molecular Mass: 281.3308
• Monoisotopic Mass: 281.08341236
• SMILES: S1(=O)(=O)CC(NC(=O)c2cnc(nc2)C(C)C)C=C1
• Canonical SMILES: CC(c1ncc(cn1)C(=O)NC1C=CS(=O)(=O)C1)C
• InChI: InChI=1S/C12H15N3O3S/c1-8(2)11-13-5-9(6-14-11)12(16)15-10-3-4-19(17,18)7-10/h3-6,8,10H,7H2,1-2H3,(H,15,16)
• InChIKey: HLLKTTPIVYWXHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-isopropylpyrimidine-5-carboxamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-isopropylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.276522
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.07810197
• LogD (pH = 7.4): -0.07809423
• Log P: -0.078093596
• Molar Refractivity: 70.9843 cm^3
• Polarizability: 27.473272 Å^3
• Polar Surface Area: 89.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.78
• LOG S: -1.9
• Polar Surface Area: 89.02 Å^2
• Rotatable Bonds: 3