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

• ChemBase编号: 656896
• 分子式: C24H25N5O4S
• 平均质量: 479.5514
• 单一同位素质量: 479.16272531
• SMILES: c1(c(c2c(s1)nc(CN(Cc1nonc1C)C)cc2)NC(=O)c1c(cc(cc1)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccc(cc1C)C)ccc(n2)CN(Cc1nonc1C)C
• InChI: InChI=1S/C24H25N5O4S/c1-13-6-8-17(14(2)10-13)22(30)26-20-18-9-7-16(25-23(18)34-21(20)24(31)32-5)11-29(4)12-19-15(3)27-33-28-19/h6-10H,11-12H2,1-5H3,(H,26,30)
• InChIKey: WHYXATAVSOITOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.259838
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.207563
• LogD (pH = 7.4): 4.4485474
• Log P: 4.4527335
• 摩尔折射率: 131.6921 cm^3
• 极化性: 49.080254 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: 3.36
• LOG S: -4.56
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 7