methyl 3-cyclohexaneamido-6-{[ethyl(pyridin-4-ylmethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 590516
• 分子式: C25H30N4O3S
• 平均质量: 466.5957
• 单一同位素质量: 466.20386184
• SMILES: c1(c(c2c(s1)nc(CN(Cc1ccncc1)CC)cc2)NC(=O)C1CCCCC1)C(=O)OC
• Canonical SMILES: CCN(Cc1ccc2c(n1)sc(c2NC(=O)C1CCCCC1)C(=O)OC)Cc1ccncc1
• InChI: InChI=1S/C25H30N4O3S/c1-3-29(15-17-11-13-26-14-12-17)16-19-9-10-20-21(22(25(31)32-2)33-24(20)27-19)28-23(30)18-7-5-4-6-8-18/h9-14,18H,3-8,15-16H2,1-2H3,(H,28,30)
• InChIKey: YHDQFSRLYRKYIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclohexaneamido-6-{[ethyl(pyridin-4-ylmethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-cyclohexaneamido-6-{[ethyl(pyridin-4-ylmethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(cyclohexylcarbonyl)amino]-6-{[ethyl(4-pyridinylmethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.189814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3195357
• LogD (pH = 7.4): 4.809896
• Log P: 5.0226665
• 摩尔折射率: 130.2932 cm^3
• 极化性: 50.327503 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.64
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7