methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[(thian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 475849
• 分子式: C26H26N4O4S
• 平均质量: 490.57404
• 单一同位素质量: 490.16747633
• SMILES: c1(c(c2c(n1Cc1occc1)ncc(c2)NC1CCSCC1)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(Cc2ccco2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NC1CCSCC1
• InChI: InChI=1S/C26H26N4O4S/c1-33-26(32)23-22(29-25(31)17-6-3-2-4-7-17)21-14-19(28-18-9-12-35-13-10-18)15-27-24(21)30(23)16-20-8-5-11-34-20/h2-8,11,14-15,18,28H,9-10,12-13,16H2,1H3,(H,29,31)
• InChIKey: QUIRFITUJQBSMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[(thian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-benzamido-1-(furan-2-ylmethyl)-5-(thian-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(benzoylamino)-1-(2-furylmethyl)-5-(tetrahydro-2H-thiopyran-4-ylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.06108
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.2123137
• LogD (pH = 7.4): 4.220884
• Log P: 4.2209945
• 摩尔折射率: 138.9236 cm^3
• 极化性: 51.921047 Å^3
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.7
• LOG S: -7.72
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 7