methyl 6-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}-3-cyclopropaneamidothieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 438861
• 分子式: C24H25ClN4O3S
• 平均质量: 484.9983
• 单一同位素质量: 484.13358936
• SMILES: c1(c(c2c(s1)nc(CN1CCN(c3c(Cl)cccc3)CC1)cc2)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C1CC1)ccc(n2)CN1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C24H25ClN4O3S/c1-32-24(31)21-20(27-22(30)15-6-7-15)17-9-8-16(26-23(17)33-21)14-28-10-12-29(13-11-28)19-5-3-2-4-18(19)25/h2-5,8-9,15H,6-7,10-14H2,1H3,(H,27,30)
• InChIKey: ZKMPRYFMHZEMPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}-3-cyclopropaneamidothieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}-3-cyclopropaneamidothieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-{[4-(2-chlorophenyl)-1-piperazinyl]methyl}-3-[(cyclopropylcarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.1897545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.759608
• LogD (pH = 7.4): 5.1591253
• Log P: 5.1676364
• 摩尔折射率: 130.6393 cm^3
• 极化性: 49.85393 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.23
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6