methyl 6-[(2-ethylpiperidin-1-yl)methyl]-3-(furan-2-amido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 466952
• 分子式: C22H25N3O4S
• 平均质量: 427.5166
• 单一同位素质量: 427.1565773
• SMILES: c1(c(c2c(s1)nc(CN1C(CC)CCCC1)cc2)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: CCC1CCCCN1Cc1ccc2c(n1)sc(c2NC(=O)c1ccco1)C(=O)OC
• InChI: InChI=1S/C22H25N3O4S/c1-3-15-7-4-5-11-25(15)13-14-9-10-16-18(24-20(26)17-8-6-12-29-17)19(22(27)28-2)30-21(16)23-14/h6,8-10,12,15H,3-5,7,11,13H2,1-2H3,(H,24,26)
• InChIKey: SSUQYQIQAQRDSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(2-ethylpiperidin-1-yl)methyl]-3-(furan-2-amido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-[(2-ethylpiperidin-1-yl)methyl]-3-(furan-2-amido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-[(2-ethyl-1-piperidinyl)methyl]-3-(2-furoylamino)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 8.547787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4645677
• LogD (pH = 7.4): 4.161376
• Log P: 4.407894
• 摩尔折射率: 116.0329 cm^3
• 极化性: 44.41893 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.33
• LOG S: -4.04
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5