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

• ChemBase ID: 537264
• Molecular Formular: C17H15N5O3S
• Molecular Mass: 369.3977
• Monoisotopic Mass: 369.08956037
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN(C(=O)c1oc(cc1)Cn1nccc1)C
• Canonical SMILES: CN(C(=O)c1ccc(o1)Cn1cccn1)Cc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C17H15N5O3S/c1-21(10-14-19-12-5-8-26-15(12)16(23)20-14)17(24)13-4-3-11(25-13)9-22-7-2-6-18-22/h2-8H,9-10H2,1H3,(H,19,20,23)
• InChIKey: IZGNGJGBUCAANG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 97.02 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 0.2
• LOG S: -3.37

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.967192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.79117244
• LogD (pH = 7.4): 0.7813041
• Log P: 0.7914701
• Molar Refractivity: 108.4349 cm^3
• Polarizability: 34.944347 Å^3
• Polar Surface Area: 92.73 Å^2