2-(2-aminoethyl)-N-[1-(4-methanesulfonylphenyl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 734021
• 分子式: C19H24N4O2S2
• 平均质量: 404.54946
• 单一同位素质量: 404.13406803
• SMILES: c12c(sc(c2C)C)nc(nc1NC(c1ccc(S(=O)(=O)C)cc1)C)CCN
• Canonical SMILES: NCCc1nc(NC(c2ccc(cc2)S(=O)(=O)C)C)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C19H24N4O2S2/c1-11-13(3)26-19-17(11)18(22-16(23-19)9-10-20)21-12(2)14-5-7-15(8-6-14)27(4,24)25/h5-8,12H,9-10,20H2,1-4H3,(H,21,22,23)
• InChIKey: UTFUKNFORPAFNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-[1-(4-methanesulfonylphenyl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-[1-(4-methanesulfonylphenyl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• 别名: 2-(2-aminoethyl)-5,6-dimethyl-N-{1-[4-(methylsulfonyl)phenyl]ethyl}thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.41529
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.2650069
• LogD (pH = 7.4): 1.4178247
• Log P: 3.3983738
• 摩尔折射率: 112.3383 cm^3
• 极化性: 43.094448 Å^3
• 极化表面积: 97.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.07
• LOG S: -2.91
• 极化表面积: 97.97 Å^2
• 可自由旋转的化学键: 6