3-{[6-(propan-2-yl)pyrimidin-4-yl]amino}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 433354
• Molecular Formular: C11H15N3O2S
• Molecular Mass: 253.3207
• Monoisotopic Mass: 253.08849774
• SMILES: S1(=O)(=O)CC(C=C1)Nc1cc(ncn1)C(C)C
• Canonical SMILES: CC(c1ncnc(c1)NC1C=CS(=O)(=O)C1)C
• InChI: InChI=1S/C11H15N3O2S/c1-8(2)10-5-11(13-7-12-10)14-9-3-4-17(15,16)6-9/h3-5,7-9H,6H2,1-2H3,(H,12,13,14)
• InChIKey: AHDAEPWCSKKTPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[6-(propan-2-yl)pyrimidin-4-yl]amino}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-[(6-isopropylpyrimidin-4-yl)amino]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-6-isopropylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.626949
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.05781245
• LogD (pH = 7.4): 0.5748788
• Log P: 0.58811176
• Molar Refractivity: 67.4836 cm^3
• Polarizability: 25.722168 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.76
• LOG S: -1.7
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 3