N-[2-(2-fluorophenyl)ethyl]-5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 545786
• 分子式: C20H21FN4OS
• 平均质量: 384.4703432
• 单一同位素质量: 384.14201053
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c(F)cccc1)C)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCc1ccccc1F)ncn2)N1CCCC1
• InChI: InChI=1S/C20H21FN4OS/c1-13-16-18(22-9-8-14-6-2-3-7-15(14)21)23-12-24-19(16)27-17(13)20(26)25-10-4-5-11-25/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,22,23,24)
• InChIKey: ZYBJZYHEKPFXJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)ethyl]-5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(2-fluorophenyl)ethyl]-5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: N-[2-(2-fluorophenyl)ethyl]-5-methyl-6-(1-pyrrolidinylcarbonyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.004396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8644054
• LogD (pH = 7.4): 3.8659256
• Log P: 3.8659449
• 摩尔折射率: 107.3444 cm^3
• 极化性: 39.325108 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.84
• LOG S: -5.74
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5