methyl 3-(furan-2-amido)-6-{[methyl(2-methylpropyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 737505
• 分子式: C20H23N3O4S
• 平均质量: 401.47932
• 单一同位素质量: 401.14092723
• SMILES: c1(c(c2c(s1)nc(CN(CC(C)C)C)cc2)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccco1)ccc(n2)CN(CC(C)C)C
• InChI: InChI=1S/C20H23N3O4S/c1-12(2)10-23(3)11-13-7-8-14-16(22-18(24)15-6-5-9-27-15)17(20(25)26-4)28-19(14)21-13/h5-9,12H,10-11H2,1-4H3,(H,22,24)
• InChIKey: BIGHPWNDTCIOFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-2-amido)-6-{[methyl(2-methylpropyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(furan-2-amido)-6-{[methyl(2-methylpropyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(2-furoylamino)-6-{[isobutyl(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 8.726177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4041165
• LogD (pH = 7.4): 3.134753
• Log P: 3.5421417
• 摩尔折射率: 108.6923 cm^3
• 极化性: 41.467754 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.54
• LOG S: -3.56
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6