methyl 6-{[bis(prop-2-en-1-yl)amino]methyl}-3-(5-methylthiophene-2-amido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 703786
• 分子式: C22H23N3O3S2
• 平均质量: 441.56632
• 单一同位素质量: 441.11808361
• SMILES: c1(c(c2c(s1)nc(CN(CC=C)CC=C)cc2)NC(=O)c1sc(cc1)C)C(=O)OC
• Canonical SMILES: C=CCN(Cc1ccc2c(n1)sc(c2NC(=O)c1ccc(s1)C)C(=O)OC)CC=C
• InChI: InChI=1S/C22H23N3O3S2/c1-5-11-25(12-6-2)13-15-8-9-16-18(19(22(27)28-4)30-21(16)23-15)24-20(26)17-10-7-14(3)29-17/h5-10H,1-2,11-13H2,3-4H3,(H,24,26)
• InChIKey: MZVMQWCEVPEMRN-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-(5-methylthiophene-2-amido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[bis(prop-2-en-1-yl)amino]methyl}-3-(5-methylthiophene-2-amido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-[(diallylamino)methyl]-3-{[(5-methyl-2-thienyl)carbonyl]amino}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.515718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5027237
• LogD (pH = 7.4): 5.797304
• Log P: 5.920972
• 摩尔折射率: 122.8288 cm^3
• 极化性: 46.366425 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.66
• LOG S: -5.04
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9