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

• ChemBase编号: 412925
• 分子式: C21H21N3O3S2
• 平均质量: 427.53974
• 单一同位素质量: 427.10243355
• SMILES: c1(c(c2c(s1)nc(CN(CC=C)CC=C)cc2)NC(=O)c1cscc1)C(=O)OC
• Canonical SMILES: C=CCN(Cc1ccc2c(n1)sc(c2NC(=O)c1cscc1)C(=O)OC)CC=C
• InChI: InChI=1S/C21H21N3O3S2/c1-4-9-24(10-5-2)12-15-6-7-16-17(23-19(25)14-8-11-28-13-14)18(21(26)27-3)29-20(16)22-15/h4-8,11,13H,1-2,9-10,12H2,3H3,(H,23,25)
• InChIKey: CSNPRRWTQJBNQQ-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-(thiophene-3-amido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[bis(prop-2-en-1-yl)amino]methyl}-3-(thiophene-3-amido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-[(diallylamino)methyl]-3-[(3-thienylcarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.674059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.724387
• LogD (pH = 7.4): 5.019967
• Log P: 5.1426716
• 摩尔折射率: 117.9884 cm^3
• 极化性: 44.603374 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: 4.16
• LOG S: -4.45
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9