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

• ChemBase编号: 661152
• 分子式: C26H27N3O3S2
• 平均质量: 493.64088
• 单一同位素质量: 493.14938374
• SMILES: c1(c(c2c(s1)nc(CN(C(c1sccc1)C)C)cc2)NC(=O)c1c(c(ccc1)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1cccc(c1C)C)ccc(n2)CN(C(c1cccs1)C)C
• InChI: InChI=1S/C26H27N3O3S2/c1-15-8-6-9-19(16(15)2)24(30)28-22-20-12-11-18(27-25(20)34-23(22)26(31)32-5)14-29(4)17(3)21-10-7-13-33-21/h6-13,17H,14H2,1-5H3,(H,28,30)
• InChIKey: FKFRLWIEGDQCMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -6.27
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 4.79

JChem

• 摩尔折射率: 138.5609 cm^3
• 极化性: 52.658367 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: 11.140947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.946562
• LogD (pH = 7.4): 6.601083
• Log P: 6.9805026