3,5-dimethyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 498398
• Molecular Formular: C17H22N6O2S
• Molecular Mass: 374.46058
• Monoisotopic Mass: 374.15249497
• SMILES: c12c(sc(c1C)C(=O)NC(c1ncnn1C)CC(C)C)ncn(c2=O)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1sc2c(c1C)c(=O)n(cn2)C)C
• InChI: InChI=1S/C17H22N6O2S/c1-9(2)6-11(14-18-7-20-23(14)5)21-15(24)13-10(3)12-16(26-13)19-8-22(4)17(12)25/h7-9,11H,6H2,1-5H3,(H,21,24)
• InChIKey: SMJTZIRAVSGLPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 3,5-dimethyl-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 3,5-dimethyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.099006
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.97682
• LogD (pH = 7.4): 1.9768788
• Log P: 1.9768873
• Molar Refractivity: 113.0468 cm^3
• Polarizability: 36.70637 Å^3
• Polar Surface Area: 92.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.03
• LOG S: -2.81
• Polar Surface Area: 94.7 Å^2
• Rotatable Bonds: 5