methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyacetamido)-5-(propylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 823284
• 分子式: C25H29N5O4
• 平均质量: 463.52886
• 单一同位素质量: 463.22195443
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(cn2)NCCC)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(NCCC)cn2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H29N5O4/c1-4-10-26-17-12-19-22(29-21(31)15-33-2)23(25(32)34-3)30(24(19)28-14-17)11-9-16-13-27-20-8-6-5-7-18(16)20/h5-8,12-14,26-27H,4,9-11,15H2,1-3H3,(H,29,31)
• InChIKey: GUNIHIAWKCLMFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyacetamido)-5-(propylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyacetamido)-5-(propylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-[2-(1H-indol-3-yl)ethyl]-3-[(methoxyacetyl)amino]-5-(propylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• 摩尔折射率: 132.9766 cm^3
• 极化性: 50.79946 Å^3
• 极化表面积: 110.27 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 10.759682
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.5340858
• LogD (pH = 7.4): 3.5462055
• Log P: 3.5465453

Provided by Chembridge

• 极化表面积: 110.27 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 3
• Log P: 4.38
• LOG S: -6.56