methyl 6-{[butyl(methyl)amino]methyl}-3-(2-fluorobenzamido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 578541
• 分子式: C22H24FN3O3S
• 平均质量: 429.5076632
• 单一同位素质量: 429.15224086
• SMILES: c1(c(c2c(s1)nc(CN(CCCC)C)cc2)NC(=O)c1c(F)cccc1)C(=O)OC
• Canonical SMILES: CCCCN(Cc1ccc2c(n1)sc(c2NC(=O)c1ccccc1F)C(=O)OC)C
• InChI: InChI=1S/C22H24FN3O3S/c1-4-5-12-26(2)13-14-10-11-16-18(19(22(28)29-3)30-21(16)24-14)25-20(27)15-8-6-7-9-17(15)23/h6-11H,4-5,12-13H2,1-3H3,(H,25,27)
• InChIKey: HYJZEUCTVIFRLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[butyl(methyl)amino]methyl}-3-(2-fluorobenzamido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[butyl(methyl)amino]methyl}-3-(2-fluorobenzamido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-{[butyl(methyl)amino]methyl}-3-[(2-fluorobenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.503264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7728114
• LogD (pH = 7.4): 4.542742
• Log P: 5.1917973
• 摩尔折射率: 116.6472 cm^3
• 极化性: 44.247086 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.24
• LOG S: -4.83
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6