methyl 6-[(4-methylpiperidin-1-yl)methyl]-3-(thiophene-3-amido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 721617
• 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(CN1CCC(CC1)C)cc2)NC(=O)c1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1cscc1)ccc(n2)CN1CCC(CC1)C
• InChI: InChI=1S/C21H23N3O3S2/c1-13-5-8-24(9-6-13)11-15-3-4-16-17(23-19(25)14-7-10-28-12-14)18(21(26)27-2)29-20(16)22-15/h3-4,7,10,12-13H,5-6,8-9,11H2,1-2H3,(H,23,25)
• InChIKey: YUPGXUKJRSPSMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(4-methylpiperidin-1-yl)methyl]-3-(thiophene-3-amido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-[(4-methylpiperidin-1-yl)methyl]-3-(thiophene-3-amido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-[(4-methyl-1-piperidinyl)methyl]-3-[(3-thienylcarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.675974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8867047
• LogD (pH = 7.4): 4.4952497
• Log P: 4.8175573
• 摩尔折射率: 116.3536 cm^3
• 极化性: 44.371567 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: 4.32
• LOG S: -4.88
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5