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

• ChemBase编号: 418153
• 分子式: C26H32N4O4S
• 平均质量: 496.62168
• 单一同位素质量: 496.21442652
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(NC(CSC)C)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: CSCC(Nc1cnc2c(c1)c(NC(=O)C1CCOC1)c(n2CCc1ccccc1)C(=O)OC)C
• InChI: InChI=1S/C26H32N4O4S/c1-17(16-35-3)28-20-13-21-22(29-25(31)19-10-12-34-15-19)23(26(32)33-2)30(24(21)27-14-20)11-9-18-7-5-4-6-8-18/h4-8,13-14,17,19,28H,9-12,15-16H2,1-3H3,(H,29,31)
• InChIKey: NYVMCUWVSQGDEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.247188
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.074482
• LogD (pH = 7.4): 4.083685
• Log P: 4.0838633
• 摩尔折射率: 141.7045 cm^3
• 极化性: 53.463512 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.56
• LOG S: -7.13
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9