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

• ChemBase编号: 336372
• 分子式: C18H20FN3O2S
• 平均质量: 361.4337032
• 单一同位素质量: 361.12602612
• SMILES: c1(c2c(nc(n1)C)scc2)N(CCOc1c(F)cccc1)CCOC
• Canonical SMILES: COCCN(c1nc(C)nc2c1ccs2)CCOc1ccccc1F
• InChI: InChI=1S/C18H20FN3O2S/c1-13-20-17(14-7-12-25-18(14)21-13)22(8-10-23-2)9-11-24-16-6-4-3-5-15(16)19/h3-7,12H,8-11H2,1-2H3
• InChIKey: XTOZEXIBRYAFIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1231823
• LogD (pH = 7.4): 4.2218328
• Log P: 4.2232513
• 摩尔折射率: 97.1936 cm^3
• 极化性: 36.81347 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.08
• LOG S: -5.32
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 8