methyl 6-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}-3-[(2E)-3-phenylprop-2-enamido]thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 622045
• 分子式: C26H30N4O4S
• 平均质量: 494.6058
• 单一同位素质量: 494.19877646
• SMILES: c1(c(c2c(s1)nc(CN1CCN(CC1)CCOC)cc2)NC(=O)/C=C/c1ccccc1)C(=O)OC
• Canonical SMILES: COCCN1CCN(CC1)Cc1ccc2c(n1)sc(c2NC(=O)/C=C/c1ccccc1)C(=O)OC
• InChI: InChI=1S/C26H30N4O4S/c1-33-17-16-29-12-14-30(15-13-29)18-20-9-10-21-23(24(26(32)34-2)35-25(21)27-20)28-22(31)11-8-19-6-4-3-5-7-19/h3-11H,12-18H2,1-2H3,(H,28,31)/b11-8+
• InChIKey: TXGZMGCWCQJMIJ-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}-3-[(2E)-3-phenylprop-2-enamido]thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}-3-[(2E)-3-phenylprop-2-enamido]thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-{[4-(2-methoxyethyl)-1-piperazinyl]methyl}-3-{[(2E)-3-phenyl-2-propenoyl]amino}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.432548
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9645417
• LogD (pH = 7.4): 3.686316
• Log P: 4.2051315
• 摩尔折射率: 139.3965 cm^3
• 极化性: 53.279552 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.45
• LOG S: -3.24
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 8