methyl (2S)-1-(4-{[(2,3-dimethoxyphenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylate

• ChemBase编号: 436641
• 分子式: C23H26N4O5S
• 平均质量: 470.54134
• 单一同位素质量: 470.16239095
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(c(OC)ccc1)OC)C)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(c1OC)OC
• InChI: InChI=1S/C23H26N4O5S/c1-13-17-20(24-11-14-7-5-9-16(30-2)18(14)31-3)25-12-26-21(17)33-19(13)22(28)27-10-6-8-15(27)23(29)32-4/h5,7,9,12,15H,6,8,10-11H2,1-4H3,(H,24,25,26)/t15-/m0/s1
• InChIKey: OQTSUUVYVKCLJS-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-(4-{[(2,3-dimethoxyphenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-(4-{[(2,3-dimethoxyphenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-({4-[(2,3-dimethoxybenzyl)amino]-5-methylthieno[2,3-d]pyrimidin-6-yl}carbonyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 17.35263
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.953667
• LogD (pH = 7.4): 2.9550552
• Log P: 2.9550729
• 摩尔折射率: 125.8984 cm^3
• 极化性: 47.430058 Å^3
• 极化表面积: 102.88 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: 7
• 质子供体: 1
• Log P: 2.93
• LOG S: -5.0
• 极化表面积: 102.88 Å^2
• 可自由旋转的化学键: 5