methyl 3-(2-cyclohexylacetamido)-6-(morpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 852153
• 分子式: C22H29N3O4S
• 平均质量: 431.54836
• 单一同位素质量: 431.18787742
• SMILES: c1(c(c2c(s1)nc(CN1CCOCC1)cc2)NC(=O)CC1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)CC1CCCCC1)ccc(n2)CN1CCOCC1
• InChI: InChI=1S/C22H29N3O4S/c1-28-22(27)20-19(24-18(26)13-15-5-3-2-4-6-15)17-8-7-16(23-21(17)30-20)14-25-9-11-29-12-10-25/h7-8,15H,2-6,9-14H2,1H3,(H,24,26)
• InChIKey: XTJYXVLXZRTMMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-cyclohexylacetamido)-6-(morpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-cyclohexylacetamido)-6-(morpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(cyclohexylacetyl)amino]-6-(4-morpholinylmethyl)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.262116
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.987182
• LogD (pH = 7.4): 4.126993
• Log P: 4.129159
• 摩尔折射率: 116.7385 cm^3
• 极化性: 45.304325 Å^3
• 极化表面积: 80.76 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: 3.99
• LOG S: -3.5
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6