methyl 5-[(2,1,3-benzothiadiazol-5-ylmethyl)amino]-1-(2-methoxyethyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 463626
• 分子式: C27H26N6O4S
• 平均质量: 530.59814
• 单一同位素质量: 530.17362434
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCc1cc2c(nsn2)cc1)NC(=O)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1ccc2c(c1)nsn2)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C27H26N6O4S/c1-36-11-10-33-25(27(35)37-2)24(30-23(34)13-17-6-4-3-5-7-17)20-14-19(16-29-26(20)33)28-15-18-8-9-21-22(12-18)32-38-31-21/h3-9,12,14,16,28H,10-11,13,15H2,1-2H3,(H,30,34)
• InChIKey: LFQOGHFISHNQGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2,1,3-benzothiadiazol-5-ylmethyl)amino]-1-(2-methoxyethyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(2,1,3-benzothiadiazol-5-ylmethyl)amino]-1-(2-methoxyethyl)-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2,1,3-benzothiadiazol-5-ylmethyl)amino]-1-(2-methoxyethyl)-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.270279
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.376838
• LogD (pH = 7.4): 4.3847485
• Log P: 4.384907
• 摩尔折射率: 147.6569 cm^3
• 极化性: 56.056206 Å^3
• 极化表面积: 120.26 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 4.19
• LOG S: -7.45
• 极化表面积: 120.26 Å^2
• 可自由旋转的化学键: 9