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

• ChemBase编号: 564660
• 分子式: C21H27N3O4S
• 平均质量: 417.52178
• 单一同位素质量: 417.17222736
• SMILES: c1(c(c2c(s1)nc(CN1CCOCC1)cc2)NC(=O)C1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C1CCCCC1)ccc(n2)CN1CCOCC1
• InChI: InChI=1S/C21H27N3O4S/c1-27-21(26)18-17(23-19(25)14-5-3-2-4-6-14)16-8-7-15(22-20(16)29-18)13-24-9-11-28-12-10-24/h7-8,14H,2-6,9-13H2,1H3,(H,23,25)
• InChIKey: NSEDQTLLDQLMLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.189769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7986865
• LogD (pH = 7.4): 3.938383
• Log P: 3.9405575
• 摩尔折射率: 112.1634 cm^3
• 极化性: 43.46844 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.37
• LOG S: -3.18
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5