methyl 5-{[4-(1H-indol-3-yl)butan-2-yl]amino}-3-(2-methoxyacetamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 351283
• 分子式: C25H29N5O4
• 平均质量: 463.52886
• 单一同位素质量: 463.22195443
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(CCc1c[nH]c2c1cccc2)C)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)C)NC(CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C25H29N5O4/c1-15(9-10-16-12-26-20-8-6-5-7-18(16)20)28-17-11-19-22(29-21(31)14-33-3)23(25(32)34-4)30(2)24(19)27-13-17/h5-8,11-13,15,26,28H,9-10,14H2,1-4H3,(H,29,31)
• InChIKey: KPQPZDUZZCHOHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[4-(1H-indol-3-yl)butan-2-yl]amino}-3-(2-methoxyacetamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[4-(1H-indol-3-yl)butan-2-yl]amino}-3-(2-methoxyacetamido)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[3-(1H-indol-3-yl)-1-methylpropyl]amino}-3-[(methoxyacetyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.762457
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.5168982
• LogD (pH = 7.4): 3.528033
• Log P: 3.5283585
• 摩尔折射率: 132.7238 cm^3
• 极化性: 50.800274 Å^3
• 极化表面积: 110.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 4.01
• LOG S: -6.99
• 极化表面积: 110.27 Å^2
• 可自由旋转的化学键: 8