methyl 6-{[(2-methoxyethyl)(methyl)amino]methyl}-3-[2-(3-methylphenyl)acetamido]thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 592929
• 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(CCOC)C)cc2)NC(=O)Cc1cc(ccc1)C)C(=O)OC
• Canonical SMILES: COCCN(Cc1ccc2c(n1)sc(c2NC(=O)Cc1cccc(c1)C)C(=O)OC)C
• InChI: InChI=1S/C23H27N3O4S/c1-15-6-5-7-16(12-15)13-19(27)25-20-18-9-8-17(14-26(2)10-11-29-3)24-22(18)31-21(20)23(28)30-4/h5-9,12H,10-11,13-14H2,1-4H3,(H,25,27)
• InChIKey: VVWAXHRFNSQULC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[(2-methoxyethyl)(methyl)amino]methyl}-3-[2-(3-methylphenyl)acetamido]thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[(2-methoxyethyl)(methyl)amino]methyl}-3-[2-(3-methylphenyl)acetamido]thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-{[(2-methoxyethyl)(methyl)amino]methyl}-3-{[(3-methylphenyl)acetyl]amino}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.160691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5617743
• LogD (pH = 7.4): 4.0987062
• Log P: 4.346341
• 摩尔折射率: 122.6933 cm^3
• 极化性: 47.051537 Å^3
• 极化表面积: 80.76 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: 6
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.15
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8