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

• ChemBase编号: 500458
• 分子式: C21H32N4O4S
• 平均质量: 436.56818
• 单一同位素质量: 436.21442652
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC(CSC)C)NC(=O)CC(C)C)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC(CSC)C)NC(=O)CC(C)C
• InChI: InChI=1S/C21H32N4O4S/c1-13(2)9-17(26)24-18-16-10-15(23-14(3)12-30-6)11-22-20(16)25(7-8-28-4)19(18)21(27)29-5/h10-11,13-14,23H,7-9,12H2,1-6H3,(H,24,26)
• InChIKey: MPSYEGPRJJCEFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.375792
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3145223
• LogD (pH = 7.4): 3.3233738
• Log P: 3.3235323
• 摩尔折射率: 123.1612 cm^3
• 极化性: 46.52794 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.75
• LOG S: -6.22
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8