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

• ChemBase编号: 603379
• 分子式: C14H19N5OS2
• 平均质量: 337.46356
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-[(4-amino-6-{[2-(thiophen-2-yl)ethyl]amino}pyrimidin-2-yl)sulfanyl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4-amino-6-{[2-(thiophen-2-yl)ethyl]amino}pyrimidin-2-yl)sulfanyl]-N,N-dimethylacetamide
• 别名: 2-[(4-amino-6-{[2-(2-thienyl)ethyl]amino}pyrimidin-2-yl)thio]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 18.8019
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.20187175
• LogD (pH = 7.4): 1.5393065
• Log P: 1.9225805
• 摩尔折射率: 95.1641 cm^3
• 极化性: 34.35042 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.08
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7