methyl 3-cyclopropaneamido-6-{[3-(diethylcarbamoyl)piperidin-1-yl]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 496049
• 分子式: C24H32N4O4S
• 平均质量: 472.60028
• 单一同位素质量: 472.21442652
• SMILES: c1(c(c2c(s1)nc(CN1CC(C(=O)N(CC)CC)CCC1)cc2)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccc2c(n1)sc(c2NC(=O)C1CC1)C(=O)OC)CC
• InChI: InChI=1S/C24H32N4O4S/c1-4-28(5-2)23(30)16-7-6-12-27(13-16)14-17-10-11-18-19(26-21(29)15-8-9-15)20(24(31)32-3)33-22(18)25-17/h10-11,15-16H,4-9,12-14H2,1-3H3,(H,26,29)
• InChIKey: ZGQORTKRGSEFQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclopropaneamido-6-{[3-(diethylcarbamoyl)piperidin-1-yl]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-cyclopropaneamido-6-{[3-(diethylcarbamoyl)piperidin-1-yl]methyl}thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(cyclopropylcarbonyl)amino]-6-({3-[(diethylamino)carbonyl]-1-piperidinyl}methyl)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.189824
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5106204
• LogD (pH = 7.4): 3.1058345
• Log P: 3.4083953
• 摩尔折射率: 128.6266 cm^3
• 极化性: 49.510036 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.52
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6