methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)-5-[(quinolin-8-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 847802
• 分子式: C33H32N6O4
• 平均质量: 576.64498
• 单一同位素质量: 576.24850353
• SMILES: c1(n(c2c(c1NC(=O)CCOC)cc(NCc1c3ncccc3ccc1)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COCCC(=O)Nc1c2cc(NCc3cccc4c3nccc4)cnc2n(c1C(=O)OC)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C33H32N6O4/c1-42-16-13-28(40)38-30-26-17-24(35-19-23-8-5-7-21-9-6-14-34-29(21)23)20-37-32(26)39(31(30)33(41)43-2)15-12-22-18-36-27-11-4-3-10-25(22)27/h3-11,14,17-18,20,35-36H,12-13,15-16,19H2,1-2H3,(H,38,40)
• InChIKey: UADQSZNOMBXKSC-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-[(quinolin-8-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)-5-[(quinolin-8-ylmethyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-[2-(1H-indol-3-yl)ethyl]-3-[(3-methoxypropanoyl)amino]-5-[(8-quinolinylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.329418
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.7610526
• LogD (pH = 7.4): 4.7859826
• Log P: 4.7863555
• 摩尔折射率: 166.9373 cm^3
• 极化性: 65.18419 Å^3
• 极化表面积: 123.16 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 4.99
• LOG S: -8.7
• 极化表面积: 123.16 Å^2
• 可自由旋转的化学键: 10