N-[2-(4-fluorobenzenesulfonyl)ethyl]-2-methylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 685307
• 分子式: C15H14FN3O2S2
• 平均质量: 351.4189632
• 单一同位素质量: 351.05114692
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNc1c2c(nc(n1)C)scc2
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)CCNc1nc(C)nc2c1ccs2
• InChI: InChI=1S/C15H14FN3O2S2/c1-10-18-14(13-6-8-22-15(13)19-10)17-7-9-23(20,21)12-4-2-11(16)3-5-12/h2-6,8H,7,9H2,1H3,(H,17,18,19)
• InChIKey: QMULMSCFEWIEHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-2-methylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-2-methylthieno[2,3-d]pyrimidin-4-amine
• 别名: N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-2-methylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.106594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6500933
• LogD (pH = 7.4): 2.8597684
• Log P: 2.8632402
• 摩尔折射率: 88.9591 cm^3
• 极化性: 34.09973 Å^3
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.75
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 5