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

• ChemBase编号: 344216
• 分子式: C25H32N4O5S
• 平均质量: 500.61038
• 单一同位素质量: 500.20934114
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NC(CSC)C)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC(CSC)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C25H32N4O5S/c1-16(15-35-5)27-18-12-20-22(28-21(30)14-32-2)23(25(31)34-4)29(24(20)26-13-18)11-10-17-6-8-19(33-3)9-7-17/h6-9,12-13,16,27H,10-11,14-15H2,1-5H3,(H,28,30)
• InChIKey: YKSMWJXCQPRIHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.759669
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.610377
• LogD (pH = 7.4): 3.6194263
• Log P: 3.6197257
• 摩尔折射率: 140.6254 cm^3
• 极化性: 53.03718 Å^3
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.18
• LOG S: -6.63
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 9