methyl 6-[(diethylamino)methyl]-3-(furan-2-amido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 771641
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 387.12527717
• SMILES: c1(c(c2c(s1)nc(CN(CC)CC)cc2)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: CCN(Cc1ccc2c(n1)sc(c2NC(=O)c1ccco1)C(=O)OC)CC
• InChI: InChI=1S/C19H21N3O4S/c1-4-22(5-2)11-12-8-9-13-15(21-17(23)14-7-6-10-26-14)16(19(24)25-3)27-18(13)20-12/h6-10H,4-5,11H2,1-3H3,(H,21,23)
• InChIKey: ZNJWBYCNLHMWGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.621492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0945276
• LogD (pH = 7.4): 2.8340385
• Log P: 3.180465
• 摩尔折射率: 104.4453 cm^3
• 极化性: 39.632862 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: 3.15
• LOG S: -3.01
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4