methyl 6-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-3-(5-methylthiophene-2-amido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 692161
• 分子式: C24H24N4O3S2
• 平均质量: 480.60236
• 单一同位素质量: 480.12898265
• SMILES: c1(c(c2c(s1)nc(CN(CCc1ncccc1)C)cc2)NC(=O)c1sc(cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccc(s1)C)ccc(n2)CN(CCc1ccccn1)C
• InChI: InChI=1S/C24H24N4O3S2/c1-15-7-10-19(32-15)22(29)27-20-18-9-8-17(26-23(18)33-21(20)24(30)31-3)14-28(2)13-11-16-6-4-5-12-25-16/h4-10,12H,11,13-14H2,1-3H3,(H,27,29)
• InChIKey: LLFHPISAERANFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-3-(5-methylthiophene-2-amido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-3-(5-methylthiophene-2-amido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-({methyl[2-(2-pyridinyl)ethyl]amino}methyl)-3-{[(5-methyl-2-thienyl)carbonyl]amino}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.521819
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0867658
• LogD (pH = 7.4): 4.7982106
• Log P: 5.152565
• 摩尔折射率: 131.1363 cm^3
• 极化性: 49.952663 Å^3
• 极化表面积: 84.42 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: 6
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.61
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8