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

• ChemBase编号: 670313
• 分子式: C27H33N5O4
• 平均质量: 491.58202
• 单一同位素质量: 491.25325456
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NC(CC)CC)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC(CC)CC)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H33N5O4/c1-5-18(6-2)30-19-13-21-24(31-23(33)16-35-3)25(27(34)36-4)32(26(21)29-15-19)12-11-17-14-28-22-10-8-7-9-20(17)22/h7-10,13-15,18,28,30H,5-6,11-12,16H2,1-4H3,(H,31,33)
• InChIKey: QDAUKXMUWDCEOW-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-[(pentan-3-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-(pentan-3-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1-ethylpropyl)amino]-1-[2-(1H-indol-3-yl)ethyl]-3-[(methoxyacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.75967
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.4753656
• LogD (pH = 7.4): 4.485331
• Log P: 4.4856424
• 摩尔折射率: 141.9194 cm^3
• 极化性: 54.48324 Å^3
• 极化表面积: 110.27 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 5.22
• LOG S: -6.71
• 极化表面积: 110.27 Å^2
• 可自由旋转的化学键: 8