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

• ChemBase编号: 701599
• 分子式: C26H31N5O5
• 平均质量: 493.55484
• 单一同位素质量: 493.23251912
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NC(COC)C)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC(COC)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H31N5O5/c1-16(14-34-2)29-18-11-20-23(30-22(32)15-35-3)24(26(33)36-4)31(25(20)28-13-18)10-9-17-12-27-21-8-6-5-7-19(17)21/h5-8,11-13,16,27,29H,9-10,14-15H2,1-4H3,(H,30,32)
• InChIKey: FKIAAVPBRJUIMF-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-[(1-methoxypropan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyacetamido)-5-[(1-methoxypropan-2-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-[2-(1H-indol-3-yl)ethyl]-3-[(methoxyacetyl)amino]-5-[(2-methoxy-1-methylethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

Provided by Chembridge

• 极化表面积: 119.5 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 7
• 质子供体: 3
• Log P: 3.49
• LOG S: -6.38

JChem

• 可自由旋转的化学键: 12
• 里宾斯基五规则: true
• Acid pKa: 10.759664
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.0292106
• LogD (pH = 7.4): 3.0365374
• Log P: 3.0368145
• 摩尔折射率: 139.1663 cm^3
• 极化性: 53.336475 Å^3
• 极化表面积: 119.5 Å^2