methyl 6-{[3-(diethylcarbamoyl)piperidin-1-yl]methyl}-3-(furan-3-amido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 721871
• 分子式: C25H30N4O5S
• 平均质量: 498.5945
• 单一同位素质量: 498.19369108
• SMILES: c1(c(c2c(s1)nc(CN1CC(C(=O)N(CC)CC)CCC1)cc2)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccc2c(n1)sc(c2NC(=O)c1ccoc1)C(=O)OC)CC
• InChI: InChI=1S/C25H30N4O5S/c1-4-29(5-2)24(31)16-7-6-11-28(13-16)14-18-8-9-19-20(27-22(30)17-10-12-34-15-17)21(25(32)33-3)35-23(19)26-18/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3,(H,27,30)
• InChIKey: MBTMHTWFKXMQLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[3-(diethylcarbamoyl)piperidin-1-yl]methyl}-3-(furan-3-amido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[3-(diethylcarbamoyl)piperidin-1-yl]methyl}-3-(furan-3-amido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-({3-[(diethylamino)carbonyl]-1-piperidinyl}methyl)-3-(3-furoylamino)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.046326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7288003
• LogD (pH = 7.4): 3.3127575
• Log P: 3.4892192
• 摩尔折射率: 134.4113 cm^3
• 极化性: 51.17536 Å^3
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.25
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 6