N-[(2-fluorophenyl)methyl]-5-methyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 403065
• 分子式: C22H24FN5O2S
• 平均质量: 441.5216632
• 单一同位素质量: 441.16347425
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)NCc1c(F)cccc1
• Canonical SMILES: O=C1CCCN1CCCNc1ncnc2c1c(C)c(s2)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C22H24FN5O2S/c1-14-18-20(24-9-5-11-28-10-4-8-17(28)29)26-13-27-22(18)31-19(14)21(30)25-12-15-6-2-3-7-16(15)23/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,25,30)(H,24,26,27)
• InChIKey: RIVSOWZSUDWSFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-5-methyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-5-methyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-fluorobenzyl)-5-methyl-4-{[3-(2-oxo-1-pyrrolidinyl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.502387
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4787443
• LogD (pH = 7.4): 2.4802918
• Log P: 2.4803116
• 摩尔折射率: 120.2027 cm^3
• 极化性: 44.324905 Å^3
• 极化表面积: 87.22 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: 2
• Log P: 3.41
• LOG S: -5.22
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 8