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

• ChemBase编号: 678203
• 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)c1c(c(ccc1)C)C)C(=O)OC
• Canonical SMILES: CCN(Cc1ccc2c(n1)sc(c2NC(=O)c1cccc(c1C)C)C(=O)OC)CC
• InChI: InChI=1S/C23H27N3O3S/c1-6-26(7-2)13-16-11-12-18-19(20(23(28)29-5)30-22(18)24-16)25-21(27)17-10-8-9-14(3)15(17)4/h8-12H,6-7,13H2,1-5H3,(H,25,27)
• InChIKey: KPDRSPSOLZIHPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(diethylamino)methyl]-3-(2,3-dimethylbenzamido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-[(diethylamino)methyl]-3-(2,3-dimethylbenzamido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-[(diethylamino)methyl]-3-[(2,3-dimethylbenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• LogD (pH = 5.5): 3.0579073
• LogD (pH = 7.4): 4.8308773
• Log P: 5.6401887
• 摩尔折射率: 122.1368 cm^3
• 极化性: 46.252106 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 11.141295
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 4.52
• LOG S: -4.65
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1