methyl 3-(5-methylthiophene-2-amido)-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 640025
• 分子式: C21H23N3O3S2
• 平均质量: 429.55562
• 单一同位素质量: 429.11808361
• SMILES: c1(c(c2c(s1)nc(CN1CCCCC1)cc2)NC(=O)c1sc(cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccc(s1)C)ccc(n2)CN1CCCCC1
• InChI: InChI=1S/C21H23N3O3S2/c1-13-6-9-16(28-13)19(25)23-17-15-8-7-14(12-24-10-4-3-5-11-24)22-20(15)29-18(17)21(26)27-2/h6-9H,3-5,10-12H2,1-2H3,(H,23,25)
• InChIKey: CCTVSBVFHQBROX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(5-methylthiophene-2-amido)-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(5-methylthiophene-2-amido)-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-{[(5-methyl-2-thienyl)carbonyl]amino}-6-(1-piperidinylmethyl)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.5170965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5613868
• LogD (pH = 7.4): 5.0743556
• Log P: 5.3088384
• 摩尔折射率: 116.6454 cm^3
• 极化性: 44.297367 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.3
• LOG S: -4.97
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5