methyl 3-(3-chlorobenzamido)-6-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 585600
• 分子式: C22H19ClN4O3S2
• 平均质量: 486.99426
• 单一同位素质量: 486.05871017
• SMILES: c1(c(c2c(s1)nc(CN(Cc1nccs1)C)cc2)NC(=O)c1cc(Cl)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1cccc(c1)Cl)ccc(n2)CN(Cc1nccs1)C
• InChI: InChI=1S/C22H19ClN4O3S2/c1-27(12-17-24-8-9-31-17)11-15-6-7-16-18(19(22(29)30-2)32-21(16)25-15)26-20(28)13-4-3-5-14(23)10-13/h3-10H,11-12H2,1-2H3,(H,26,28)
• InChIKey: QJINYSAEMWJLNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-chlorobenzamido)-6-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(3-chlorobenzamido)-6-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(3-chlorobenzoyl)amino]-6-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.306839
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.6203623
• LogD (pH = 7.4): 4.9532514
• Log P: 4.960207
• 摩尔折射率: 126.51 cm^3
• 极化性: 48.340008 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.35
• LOG S: -5.08
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7