methyl 6-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)-3-(4-methylbenzamido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 774164
• 分子式: C25H25N3O3S2
• 平均质量: 479.6143
• 单一同位素质量: 479.13373368
• SMILES: c1(c(c2c(s1)nc(CN(C(c1sccc1)C)C)cc2)NC(=O)c1ccc(cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccc(cc1)C)ccc(n2)CN(C(c1cccs1)C)C
• InChI: InChI=1S/C25H25N3O3S2/c1-15-7-9-17(10-8-15)23(29)27-21-19-12-11-18(26-24(19)33-22(21)25(30)31-4)14-28(3)16(2)20-6-5-13-32-20/h5-13,16H,14H2,1-4H3,(H,27,29)
• InChIKey: LRTGZLMOULTZMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)-3-(4-methylbenzamido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)-3-(4-methylbenzamido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(4-methylbenzoyl)amino]-6-({methyl[1-(2-thienyl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.146352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.43314
• LogD (pH = 7.4): 6.087662
• Log P: 6.467081
• 摩尔折射率: 133.5197 cm^3
• 极化性: 50.894497 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: 4.74
• LOG S: -6.02
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7