methyl 6-{[benzyl(methyl)amino]methyl}-3-(2,5-dimethylbenzamido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 466292
• 分子式: C27H27N3O3S
• 平均质量: 473.58658
• 单一同位素质量: 473.17731274
• SMILES: c1(c(c2c(s1)nc(CN(Cc1ccccc1)C)cc2)NC(=O)c1c(ccc(c1)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1cc(C)ccc1C)ccc(n2)CN(Cc1ccccc1)C
• InChI: InChI=1S/C27H27N3O3S/c1-17-10-11-18(2)22(14-17)25(31)29-23-21-13-12-20(28-26(21)34-24(23)27(32)33-4)16-30(3)15-19-8-6-5-7-9-19/h5-14H,15-16H2,1-4H3,(H,29,31)
• InChIKey: MDYGORPHCGUHPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.136492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.727465
• LogD (pH = 7.4): 6.334823
• Log P: 6.651046
• 摩尔折射率: 137.2522 cm^3
• 极化性: 52.161186 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.89
• LOG S: -5.95
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7