methyl 6-{[(2-methoxy-2-oxoethyl)(methyl)amino]methyl}-3-(2-methylbutanamido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 461021
• 分子式: C19H25N3O5S
• 平均质量: 407.4839
• 单一同位素质量: 407.15149192
• SMILES: c1(c(c2c(s1)nc(CN(CC(=O)OC)C)cc2)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: CCC(C(=O)Nc1c(sc2c1ccc(n2)CN(CC(=O)OC)C)C(=O)OC)C
• InChI: InChI=1S/C19H25N3O5S/c1-6-11(2)17(24)21-15-13-8-7-12(9-22(3)10-14(23)26-4)20-18(13)28-16(15)19(25)27-5/h7-8,11H,6,9-10H2,1-5H3,(H,21,24)
• InChIKey: LLKTYSLRFBVUIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[(2-methoxy-2-oxoethyl)(methyl)amino]methyl}-3-(2-methylbutanamido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[(2-methoxy-2-oxoethyl)(methyl)amino]methyl}-3-(2-methylbutanamido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-{[(2-methoxy-2-oxoethyl)(methyl)amino]methyl}-3-[(2-methylbutanoyl)amino]thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.196159
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2164261
• LogD (pH = 7.4): 3.3553638
• Log P: 3.357524
• 摩尔折射率: 106.5428 cm^3
• 极化性: 41.345837 Å^3
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.03
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 7