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

• ChemBase编号: 392338
• 分子式: C23H26N4O4S
• 平均质量: 454.54194
• 单一同位素质量: 454.16747633
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1sc2c(c1C)c(NCCc1cccc(c1)OC)ncn2
• InChI: InChI=1S/C23H26N4O4S/c1-14-18-20(24-10-9-15-6-4-7-16(12-15)30-2)25-13-26-21(18)32-19(14)22(28)27-11-5-8-17(27)23(29)31-3/h4,6-7,12-13,17H,5,8-11H2,1-3H3,(H,24,25,26)/t17-/m0/s1
• InChIKey: GHHUTVGDUYZMIG-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.01036
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3998754
• LogD (pH = 7.4): 3.401386
• Log P: 3.4014053
• 摩尔折射率: 124.1902 cm^3
• 极化性: 46.649525 Å^3
• 极化表面积: 93.65 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: 6
• 质子供体: 1
• Log P: 3.84
• LOG S: -5.6
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 6