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

• ChemBase编号: 570241
• 分子式: C17H19N5O4S
• 平均质量: 389.42886
• 单一同位素质量: 389.11577511
• SMILES: c1(c(c2c(s1)nc(CN(Cc1nonc1C)C)cc2)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C)ccc(n2)CN(Cc1nonc1C)C
• InChI: InChI=1S/C17H19N5O4S/c1-9-13(21-26-20-9)8-22(3)7-11-5-6-12-14(18-10(2)23)15(17(24)25-4)27-16(12)19-11/h5-6H,7-8H2,1-4H3,(H,18,23)
• InChIKey: KZNPBTYVQOFRDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-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-acetamido-6-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-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: 11.349121
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3264316
• LogD (pH = 7.4): 1.5675383
• Log P: 1.5717161
• 摩尔折射率: 100.9392 cm^3
• 极化性: 37.8909 Å^3
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.08
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 6