N,1-dimethyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 465634
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(Cc1nc2c(c(=O)[nH]1)scc2)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(Cc1nc2ccsc2c(=O)[nH]1)C)C
• InChI: InChI=1S/C16H19N5O2S/c1-4-5-10-8-12(21(3)19-10)16(23)20(2)9-13-17-11-6-7-24-14(11)15(22)18-13/h6-8H,4-5,9H2,1-3H3,(H,17,18,22)
• InChIKey: WVDYZTSVUBCTSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N,2-dimethyl-N-({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)-5-propylpyrazole-3-carboxamide
• Synonyms: N,1-dimethyl-N-[(4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.967233
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2829233
• LogD (pH = 7.4): 1.2731322
• Log P: 1.283225
• Molar Refractivity: 105.2508 cm^3
• Polarizability: 33.87783 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.06
• LOG S: -2.98
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 5