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

• ChemBase ID: 561494
• Molecular Formular: C17H15N5O3S
• Molecular Mass: 369.3977
• Monoisotopic Mass: 369.08956037
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N(Cc1nc2c(c(=O)[nH]1)scc2)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N(Cc1nc2ccsc2c(=O)[nH]1)C
• InChI: InChI=1S/C17H15N5O3S/c1-9-3-4-13(25-9)11-7-12(21-20-11)17(24)22(2)8-14-18-10-5-6-26-15(10)16(23)19-14/h3-7H,8H2,1-2H3,(H,20,21)(H,18,19,23)
• InChIKey: NMVIAKIHWALBDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(5-methylfuran-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-methylfuran-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-furyl)-N-[(4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.4881735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1754684
• LogD (pH = 7.4): 1.1433496
• Log P: 1.1759579
• Molar Refractivity: 98.5202 cm^3
• Polarizability: 36.24449 Å^3
• Polar Surface Area: 103.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.24
• LOG S: -3.41
• Polar Surface Area: 107.88 Å^2
• Rotatable Bonds: 4