N-methyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase ID: 701659
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N(Cc1nc2c(c(=O)[nH]1)scc2)C
• Canonical SMILES: CN(C(=O)Cn1nc(c(c1C)C)C)Cc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C16H19N5O2S/c1-9-10(2)19-21(11(9)3)8-14(22)20(4)7-13-17-12-5-6-24-15(12)16(23)18-13/h5-6H,7-8H2,1-4H3,(H,17,18,23)
• InChIKey: WTLWEWOYYGOKHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.26
• LOG S: -2.79
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 105.1647 cm^3
• Polarizability: 34.00468 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.967434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7490397
• LogD (pH = 7.4): 0.74139124
• Log P: 0.75150245