methyl 6-({[(3-methoxyphenyl)methyl](methyl)amino}methyl)-3-(2-methylpropanamido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 421090
• 分子式: C23H27N3O4S
• 平均质量: 441.54318
• 单一同位素质量: 441.17222736
• SMILES: c1(c(c2c(s1)nc(CN(Cc1cc(OC)ccc1)C)cc2)NC(=O)C(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C(C)C)ccc(n2)CN(Cc1cccc(c1)OC)C
• InChI: InChI=1S/C23H27N3O4S/c1-14(2)21(27)25-19-18-10-9-16(24-22(18)31-20(19)23(28)30-5)13-26(3)12-15-7-6-8-17(11-15)29-4/h6-11,14H,12-13H2,1-5H3,(H,25,27)
• InChIKey: QPZMZGDUPNQSNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-({[(3-methoxyphenyl)methyl](methyl)amino}methyl)-3-(2-methylpropanamido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-({[(3-methoxyphenyl)methyl](methyl)amino}methyl)-3-(2-methylpropanamido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(isobutyrylamino)-6-{[(3-methoxybenzyl)(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.202159
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1595294
• LogD (pH = 7.4): 4.645623
• Log P: 4.85588
• 摩尔折射率: 122.1639 cm^3
• 极化性: 47.11023 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.92
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6