methyl 3-acetamido-6-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 521321
• 分子式: C26H30N4O3S
• 平均质量: 478.6064
• 单一同位素质量: 478.20386184
• SMILES: c1(c(c2c(s1)nc(CN1CCN(C3Cc4c(CC3)cccc4)CC1)cc2)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C)ccc(n2)CN1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H30N4O3S/c1-17(31)27-23-22-10-8-20(28-25(22)34-24(23)26(32)33-2)16-29-11-13-30(14-12-29)21-9-7-18-5-3-4-6-19(18)15-21/h3-6,8,10,21H,7,9,11-16H2,1-2H3,(H,27,31)
• InChIKey: ADDFYNGAOKLFGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-6-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-6-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-6-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]methyl}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.349943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4759157
• LogD (pH = 7.4): 3.2006197
• Log P: 4.4500337
• 摩尔折射率: 134.8852 cm^3
• 极化性: 51.87025 Å^3
• 极化表面积: 74.77 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: 4.23
• LOG S: -4.13
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5