methyl 1-(2-methylpropyl)-5-{[(5-methylthiophen-2-yl)methyl]amino}-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 342372
• 分子式: C25H27N5O3S
• 平均质量: 477.57858
• 单一同位素质量: 477.18346075
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NCc1sc(cc1)C)NC(=O)c1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1cccnc1)cc(cn2)NCc1ccc(s1)C
• InChI: InChI=1S/C25H27N5O3S/c1-15(2)14-30-22(25(32)33-4)21(29-24(31)17-6-5-9-26-11-17)20-10-18(12-28-23(20)30)27-13-19-8-7-16(3)34-19/h5-12,15,27H,13-14H2,1-4H3,(H,29,31)
• InChIKey: POENDRWYQRSFLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methylpropyl)-5-{[(5-methylthiophen-2-yl)methyl]amino}-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-(2-methylpropyl)-5-{[(5-methylthiophen-2-yl)methyl]amino}-3-(pyridine-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-isobutyl-5-{[(5-methyl-2-thienyl)methyl]amino}-3-[(3-pyridinylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.950836
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.882203
• LogD (pH = 7.4): 4.8933163
• Log P: 4.8934608
• 摩尔折射率: 135.6131 cm^3
• 极化性: 50.399403 Å^3
• 极化表面积: 98.14 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: 4.83
• LOG S: -7.4
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7