methyl 6-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-3-(thiophene-3-amido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 463445
• 分子式: C20H19N5O4S2
• 平均质量: 457.52596
• 单一同位素质量: 457.08784611
• SMILES: c1(c(c2c(s1)nc(CN(Cc1nonc1C)C)cc2)NC(=O)c1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1cscc1)ccc(n2)CN(Cc1nonc1C)C
• InChI: InChI=1S/C20H19N5O4S2/c1-11-15(24-29-23-11)9-25(2)8-13-4-5-14-16(22-18(26)12-6-7-30-10-12)17(20(27)28-3)31-19(14)21-13/h4-7,10H,8-9H2,1-3H3,(H,22,26)
• InChIKey: SLMKAQNNWDAXNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-3-(thiophene-3-amido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-3-(thiophene-3-amido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-3-[(3-thienylcarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.6733
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.961135
• LogD (pH = 7.4): 3.200009
• Log P: 3.2063324
• 摩尔折射率: 118.7155 cm^3
• 极化性: 44.2994 Å^3
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.6
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 7