3-[1-(1H-pyrazol-1-yl)propan-2-yl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 817266
• Molecular Formular: C12H12N4OS
• Molecular Mass: 260.31488
• Monoisotopic Mass: 260.07318202
• SMILES: n1(c(=O)c2c(nc1)scc2)C(Cn1nccc1)C
• Canonical SMILES: CC(n1cnc2c(c1=O)ccs2)Cn1cccn1
• InChI: InChI=1S/C12H12N4OS/c1-9(7-15-5-2-4-14-15)16-8-13-11-10(12(16)17)3-6-18-11/h2-6,8-9H,7H2,1H3
• InChIKey: ASXYQALPOXYKET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1H-pyrazol-1-yl)propan-2-yl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-[1-(pyrazol-1-yl)propan-2-yl]thieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-[1-methyl-2-(1H-pyrazol-1-yl)ethyl]thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5397992
• LogD (pH = 7.4): 1.5409964
• Log P: 1.5410117
• Molar Refractivity: 81.473 cm^3
• Polarizability: 25.639381 Å^3
• Polar Surface Area: 50.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.8
• LOG S: -1.78
• Polar Surface Area: 52.71 Å^2
• Rotatable Bonds: 3