methyl 3-benzamido-6-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 855474
• 分子式: C24H23N3O3S2
• 平均质量: 465.58772
• 单一同位素质量: 465.11808361
• SMILES: c1(c(c2c(s1)nc(CN(C(c1sccc1)C)C)cc2)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccccc1)ccc(n2)CN(C(c1cccs1)C)C
• InChI: InChI=1S/C24H23N3O3S2/c1-15(19-10-7-13-31-19)27(2)14-17-11-12-18-20(21(24(29)30-3)32-23(18)25-17)26-22(28)16-8-5-4-6-9-16/h4-13,15H,14H2,1-3H3,(H,26,28)
• InChIKey: KHXITVDDOYJKHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzamido-6-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-benzamido-6-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(benzoylamino)-6-({methyl[1-(2-thienyl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.99545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.919719
• LogD (pH = 7.4): 5.5742097
• Log P: 5.9536595
• 摩尔折射率: 128.4785 cm^3
• 极化性: 49.131676 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.24
• LOG S: -5.42
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7