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

• ChemBase编号: 753007
• 分子式: C21H27FN4O2S
• 平均质量: 418.5280832
• 单一同位素质量: 418.18387534
• SMILES: c12c(nc(nc1sc(c2C)C)CCN)N(CCOc1c(F)cccc1)CCOC
• Canonical SMILES: COCCN(c1nc(CCN)nc2c1c(C)c(s2)C)CCOc1ccccc1F
• InChI: InChI=1S/C21H27FN4O2S/c1-14-15(2)29-21-19(14)20(24-18(25-21)8-9-23)26(10-12-27-3)11-13-28-17-7-5-4-6-16(17)22/h4-7H,8-13,23H2,1-3H3
• InChIKey: DKQHGHSVNOSPLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-[2-(2-fluorophenoxy)ethyl]-N-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-[2-(2-fluorophenoxy)ethyl]-N-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• 别名: 2-(2-aminoethyl)-N-[2-(2-fluorophenoxy)ethyl]-N-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5447863
• LogD (pH = 7.4): 2.6979272
• Log P: 4.677749
• 摩尔折射率: 115.3502 cm^3
• 极化性: 43.685802 Å^3
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.83
• LOG S: -4.51
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 10