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

• ChemBase ID: 387165
• Molecular Formular: C17H15N5O2S2
• Molecular Mass: 385.4633
• Monoisotopic Mass: 385.06671675
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N(Cc1nc2c(c(=O)[nH]1)scc2)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N(Cc1nc2ccsc2c(=O)[nH]1)C
• InChI: InChI=1S/C17H15N5O2S2/c1-9-3-4-13(26-9)11-7-12(21-20-11)17(24)22(2)8-14-18-10-5-6-25-15(10)16(23)19-14/h3-7H,8H2,1-2H3,(H,20,21)(H,18,19,23)
• InChIKey: JEJDJXDYTLCQMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.663378
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.338814
• LogD (pH = 7.4): 2.3175611
• Log P: 2.3391588
• Molar Refractivity: 102.9258 cm^3
• Polarizability: 38.020367 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.76
• LOG S: -2.66
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 4