methyl 6-(piperidin-1-ylmethyl)-3-(thiophene-3-amido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 329470
• 分子式: C20H21N3O3S2
• 平均质量: 415.52904
• 单一同位素质量: 415.10243355
• SMILES: c1(c(c2c(s1)nc(CN1CCCCC1)cc2)NC(=O)c1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1cscc1)ccc(n2)CN1CCCCC1
• InChI: InChI=1S/C20H21N3O3S2/c1-26-20(25)17-16(22-18(24)13-7-10-27-12-13)15-6-5-14(21-19(15)28-17)11-23-8-3-2-4-9-23/h5-7,10,12H,2-4,8-9,11H2,1H3,(H,22,24)
• InChIKey: UUNQBBCWVQVXAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(piperidin-1-ylmethyl)-3-(thiophene-3-amido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-(piperidin-1-ylmethyl)-3-(thiophene-3-amido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-(1-piperidinylmethyl)-3-[(3-thienylcarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.675025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7816954
• LogD (pH = 7.4): 4.2964387
• Log P: 4.530538
• 摩尔折射率: 111.805 cm^3
• 极化性: 42.536125 Å^3
• 极化表面积: 71.53 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: 5
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.38
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5