methyl 6-{imidazo[1,2-a]pyridine-2-carbonyl}-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 863476
• 分子式: C21H22N4O5S2
• 平均质量: 474.55318
• 单一同位素质量: 474.10316182
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(C(=O)c1nc3n(c1)cccc3)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCC1)C(=O)c1nc2n(c1)cccc2
• InChI: InChI=1S/C21H22N4O5S2/c1-30-20(27)18-14-7-11-24(19(26)15-12-23-8-3-2-6-17(23)22-15)13-16(14)31-21(18)32(28,29)25-9-4-5-10-25/h2-3,6,8,12H,4-5,7,9-11,13H2,1H3
• InChIKey: ZCDZPQFRJURWLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{imidazo[1,2-a]pyridine-2-carbonyl}-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-{imidazo[1,2-a]pyridine-2-carbonyl}-2-(pyrrolidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-2-(1-pyrrolidinylsulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7448097
• LogD (pH = 7.4): 1.7492318
• Log P: 1.7492884
• 摩尔折射率: 119.9258 cm^3
• 极化性: 45.701477 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.9
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 3