N-{2-methyl-1,1-dioxo-2H,3H,4H-1λ6-thieno[2,3-e][1,2]thiazin-4-yl}-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 743531
• Molecular Formular: C15H18N4O3S2
• Molecular Mass: 366.45842
• Monoisotopic Mass: 366.08203246
• SMILES: S1(=O)(=O)c2c(C(CN1C)NC(=O)c1cnc(nc1)C(C)C)scc2
• Canonical SMILES: O=C(c1cnc(nc1)C(C)C)NC1CN(C)S(=O)(=O)c2c1scc2
• InChI: InChI=1S/C15H18N4O3S2/c1-9(2)14-16-6-10(7-17-14)15(20)18-11-8-19(3)24(21,22)12-4-5-23-13(11)12/h4-7,9,11H,8H2,1-3H3,(H,18,20)
• InChIKey: ULZYWTJOMCNSDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-methyl-1,1-dioxo-2H,3H,4H-1λ^6-thieno[2,3-e][1,2]thiazin-4-yl}-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-isopropyl-N-{2-methyl-1,1-dioxo-3H,4H-1λ^6-thieno[2,3-e][1,2]thiazin-4-yl}pyrimidine-5-carboxamide
• Synonyms: 2-isopropyl-N-(2-methyl-1,1-dioxido-3,4-dihydro-2H-thieno[2,3-e][1,2]thiazin-4-yl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.950406
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4192803
• LogD (pH = 7.4): 1.4192874
• Log P: 1.4192886
• Molar Refractivity: 91.6782 cm^3
• Polarizability: 35.283463 Å^3
• Polar Surface Area: 92.26 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: 0.82
• LOG S: -2.57
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 3