methyl 6-[(diethylamino)methyl]-3-[2-(3-methylphenyl)acetamido]thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 462514
• 分子式: C23H27N3O3S
• 平均质量: 425.54378
• 单一同位素质量: 425.17731274
• SMILES: c1(c(c2c(s1)nc(CN(CC)CC)cc2)NC(=O)Cc1cc(ccc1)C)C(=O)OC
• Canonical SMILES: CCN(Cc1ccc2c(n1)sc(c2NC(=O)Cc1cccc(c1)C)C(=O)OC)CC
• InChI: InChI=1S/C23H27N3O3S/c1-5-26(6-2)14-17-10-11-18-20(21(23(28)29-4)30-22(18)24-17)25-19(27)13-16-9-7-8-15(3)12-16/h7-12H,5-6,13-14H2,1-4H3,(H,25,27)
• InChIKey: RXIZIUYQQLFWIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(diethylamino)methyl]-3-[2-(3-methylphenyl)acetamido]thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-[(diethylamino)methyl]-3-[2-(3-methylphenyl)acetamido]thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-[(diethylamino)methyl]-3-{[(3-methylphenyl)acetyl]amino}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.161046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5243847
• LogD (pH = 7.4): 4.297373
• Log P: 5.1069326
• 摩尔折射率: 121.147 cm^3
• 极化性: 46.350807 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.52
• LOG S: -4.74
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5