methyl 5-[(2,1,3-benzothiadiazol-5-ylmethyl)amino]-3-(furan-3-amido)-1-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 847332
• 分子式: C25H24N6O4S
• 平均质量: 504.56086
• 单一同位素质量: 504.15797428
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NCc1cc2c(nsn2)cc1)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C25H24N6O4S/c1-14(2)12-31-22(25(33)34-3)21(28-24(32)16-6-7-35-13-16)18-9-17(11-27-23(18)31)26-10-15-4-5-19-20(8-15)30-36-29-19/h4-9,11,13-14,26H,10,12H2,1-3H3,(H,28,32)
• InChIKey: HMGDUZZCDKEVSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2,1,3-benzothiadiazol-5-ylmethyl)amino]-3-(furan-3-amido)-1-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(2,1,3-benzothiadiazol-5-ylmethyl)amino]-3-(furan-3-amido)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2,1,3-benzothiadiazol-5-ylmethyl)amino]-3-(3-furoylamino)-1-isobutyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.134401
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.8279066
• LogD (pH = 7.4): 4.836151
• Log P: 4.8362656
• 摩尔折射率: 138.8196 cm^3
• 极化性: 52.227104 Å^3
• 极化表面积: 124.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 4.99
• LOG S: -6.8
• 极化表面积: 124.17 Å^2
• 可自由旋转的化学键: 7