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

• ChemBase编号: 855437
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: c1(n(c2c(c1NC(=O)CCOC)cc(cn2)NCCC)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: CCCNc1cnc2c(c1)c(NC(=O)CCOC)c(n2CCc1c[nH]c2c1cccc2)C(=O)OC
• InChI: InChI=1S/C26H31N5O4/c1-4-11-27-18-14-20-23(30-22(32)10-13-34-2)24(26(33)35-3)31(25(20)29-16-18)12-9-17-15-28-21-8-6-5-7-19(17)21/h5-8,14-16,27-28H,4,9-13H2,1-3H3,(H,30,32)
• InChIKey: BMUGXTITNLRAOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.329437
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.7710485
• LogD (pH = 7.4): 3.7833493
• Log P: 3.783558
• 摩尔折射率: 137.676 cm^3
• 极化性: 52.64134 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: 4.71
• LOG S: -6.96
• 极化表面积: 110.27 Å^2
• 可自由旋转的化学键: 8