methyl 3-(4-methoxybenzamido)-1-methyl-5-{[1-(methylsulfanyl)propan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 630181
• 分子式: C22H26N4O4S
• 平均质量: 442.53124
• 单一同位素质量: 442.16747633
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(CSC)C)NC(=O)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: CSCC(Nc1cnc2c(c1)c(NC(=O)c1ccc(cc1)OC)c(n2C)C(=O)OC)C
• InChI: InChI=1S/C22H26N4O4S/c1-13(12-31-5)24-15-10-17-18(19(22(28)30-4)26(2)20(17)23-11-15)25-21(27)14-6-8-16(29-3)9-7-14/h6-11,13,24H,12H2,1-5H3,(H,25,27)
• InChIKey: BUGWARXTGKEDDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-methoxybenzamido)-1-methyl-5-{[1-(methylsulfanyl)propan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(4-methoxybenzamido)-1-methyl-5-{[1-(methylsulfanyl)propan-2-yl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-{[1-methyl-2-(methylthio)ethyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.780828
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.624795
• LogD (pH = 7.4): 3.6347585
• Log P: 3.6348875
• 摩尔折射率: 125.4749 cm^3
• 极化性: 46.8672 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.08
• LOG S: -6.57
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6