methyl 6-{[bis(prop-2-en-1-yl)amino]methyl}-3-[2-(2-fluorophenyl)acetamido]thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 316361
• 分子式: C24H24FN3O3S
• 平均质量: 453.5290632
• 单一同位素质量: 453.15224086
• SMILES: c1(c(c2c(s1)nc(CN(CC=C)CC=C)cc2)NC(=O)Cc1c(F)cccc1)C(=O)OC
• Canonical SMILES: C=CCN(Cc1ccc2c(n1)sc(c2NC(=O)Cc1ccccc1F)C(=O)OC)CC=C
• InChI: InChI=1S/C24H24FN3O3S/c1-4-12-28(13-5-2)15-17-10-11-18-21(22(24(30)31-3)32-23(18)26-17)27-20(29)14-16-8-6-7-9-19(16)25/h4-11H,1-2,12-15H2,3H3,(H,27,29)
• InChIKey: PJVFGSMQQSUPNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[bis(prop-2-en-1-yl)amino]methyl}-3-[2-(2-fluorophenyl)acetamido]thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[bis(prop-2-en-1-yl)amino]methyl}-3-[2-(2-fluorophenyl)acetamido]thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-[(diallylamino)methyl]-3-{[(2-fluorophenyl)acetyl]amino}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.158395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0665417
• LogD (pH = 7.4): 5.3644667
• Log P: 5.485097
• 摩尔折射率: 125.1504 cm^3
• 极化性: 47.451065 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.65
• LOG S: -4.97
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 10