N-[2-(3-fluorophenyl)ethyl]-4-[(3-methoxypropyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 419081
• 分子式: C20H23FN4O2S
• 平均质量: 402.4856232
• 单一同位素质量: 402.15257522
• SMILES: c1(c(c2c(s1)ncnc2NCCCOC)C)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: COCCCNc1ncnc2c1c(C)c(s2)C(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C20H23FN4O2S/c1-13-16-18(22-8-4-10-27-2)24-12-25-20(16)28-17(13)19(26)23-9-7-14-5-3-6-15(21)11-14/h3,5-6,11-12H,4,7-10H2,1-2H3,(H,23,26)(H,22,24,25)
• InChIKey: AGWKRRBLIZVLQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluorophenyl)ethyl]-4-[(3-methoxypropyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(3-fluorophenyl)ethyl]-4-[(3-methoxypropyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[2-(3-fluorophenyl)ethyl]-4-[(3-methoxypropyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.626066
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.247886
• LogD (pH = 7.4): 3.249436
• Log P: 3.2494557
• 摩尔折射率: 110.8156 cm^3
• 极化性: 40.836983 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.73
• LOG S: -6.03
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 8