2-[(4-amino-6-{[2-(thiophen-2-yl)ethyl]amino}pyrimidin-2-yl)sulfanyl]-N,N-dimethylacetamide

• ChemBase ID: 603379
• Molecular Formular: C14H19N5OS2
• Molecular Mass: 337.46356
• Monoisotopic Mass: 337.10310225
• SMILES: n1c(nc(cc1NCCc1sccc1)N)SCC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CSc1nc(NCCc2cccs2)cc(n1)N
• InChI: InChI=1S/C14H19N5OS2/c1-19(2)13(20)9-22-14-17-11(15)8-12(18-14)16-6-5-10-4-3-7-21-10/h3-4,7-8H,5-6,9H2,1-2H3,(H3,15,16,17,18)
• InChIKey: XKRPRHFJASEXDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-amino-6-{[2-(thiophen-2-yl)ethyl]amino}pyrimidin-2-yl)sulfanyl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(4-amino-6-{[2-(thiophen-2-yl)ethyl]amino}pyrimidin-2-yl)sulfanyl]-N,N-dimethylacetamide
• Synonyms: 2-[(4-amino-6-{[2-(2-thienyl)ethyl]amino}pyrimidin-2-yl)thio]-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.8019
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.20187175
• LogD (pH = 7.4): 1.5393065
• Log P: 1.9225805
• Molar Refractivity: 95.1641 cm^3
• Polarizability: 34.35042 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.82
• LOG S: -2.08
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 7