methyl 6-{[bis(prop-2-en-1-yl)amino]methyl}-3-(2-methoxy-2-phenylacetamido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 413427
• 分子式: C25H27N3O4S
• 平均质量: 465.56458
• 单一同位素质量: 465.17222736
• SMILES: c1(c(c2c(s1)nc(CN(CC=C)CC=C)cc2)NC(=O)C(c1ccccc1)OC)C(=O)OC
• Canonical SMILES: C=CCN(Cc1ccc2c(n1)sc(c2NC(=O)C(c1ccccc1)OC)C(=O)OC)CC=C
• InChI: InChI=1S/C25H27N3O4S/c1-5-14-28(15-6-2)16-18-12-13-19-20(22(25(30)32-4)33-24(19)26-18)27-23(29)21(31-3)17-10-8-7-9-11-17/h5-13,21H,1-2,14-16H2,3-4H3,(H,27,29)
• InChIKey: SLVVNPWLDANBIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[bis(prop-2-en-1-yl)amino]methyl}-3-(2-methoxy-2-phenylacetamido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[bis(prop-2-en-1-yl)amino]methyl}-3-(2-methoxy-2-phenylacetamido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-[(diallylamino)methyl]-3-{[methoxy(phenyl)acetyl]amino}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.507133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8519452
• LogD (pH = 7.4): 5.1495194
• Log P: 5.2703633
• 摩尔折射率: 131.0234 cm^3
• 极化性: 50.31772 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.32
• LOG S: -3.36
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 10