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

• ChemBase编号: 836406
• 分子式: C24H25N5O3S
• 平均质量: 463.552
• 单一同位素质量: 463.16781069
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c[nH]c2c1cccc2)C)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1sc2c(c1C)c(NCCc1c[nH]c3c1cccc3)ncn2
• InChI: InChI=1S/C24H25N5O3S/c1-14-19-21(25-10-9-15-12-26-17-7-4-3-6-16(15)17)27-13-28-22(19)33-20(14)23(30)29-11-5-8-18(29)24(31)32-2/h3-4,6-7,12-13,18,26H,5,8-11H2,1-2H3,(H,25,27,28)/t18-/m0/s1
• InChIKey: NGYFLCBWUVAVSF-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.156355
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6563087
• LogD (pH = 7.4): 3.6578193
• Log P: 3.6578386
• 摩尔折射率: 128.8135 cm^3
• 极化性: 49.292263 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.91
• LOG S: -6.47
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 6