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

• ChemBase编号: 453438
• 分子式: C24H28N4O5S
• 平均质量: 484.56792
• 单一同位素质量: 484.17804102
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(c(cc1)OC)OC)C)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1sc2c(c1C)c(NCCc1ccc(c(c1)OC)OC)ncn2
• InChI: InChI=1S/C24H28N4O5S/c1-14-19-21(25-10-9-15-7-8-17(31-2)18(12-15)32-3)26-13-27-22(19)34-20(14)23(29)28-11-5-6-16(28)24(30)33-4/h7-8,12-13,16H,5-6,9-11H2,1-4H3,(H,25,26,27)/t16-/m0/s1
• InChIKey: XVXQDPSGACIKEL-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.010359
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.2422042
• LogD (pH = 7.4): 3.2437148
• Log P: 3.2437341
• 摩尔折射率: 130.6534 cm^3
• 极化性: 49.190544 Å^3
• 极化表面积: 102.88 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: 7
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.54
• 极化表面积: 102.88 Å^2
• 可自由旋转的化学键: 6