methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)-5-[(oxan-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 546394
• 分子式: C28H33N5O5
• 平均质量: 519.59212
• 单一同位素质量: 519.24816918
• SMILES: c1(n(c2c(c1NC(=O)CCOC)cc(NC1CCOCC1)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COCCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC1CCOCC1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H33N5O5/c1-36-12-10-24(34)32-25-22-15-20(31-19-8-13-38-14-9-19)17-30-27(22)33(26(25)28(35)37-2)11-7-18-16-29-23-6-4-3-5-21(18)23/h3-6,15-17,19,29,31H,7-14H2,1-2H3,(H,32,34)
• InChIKey: SLWGCPYBMPNNLG-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-[(oxan-4-yl)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-(oxan-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-[2-(1H-indol-3-yl)ethyl]-3-[(3-methoxypropanoyl)amino]-5-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.329423
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.8557458
• LogD (pH = 7.4): 2.8652418
• Log P: 2.8654137
• 摩尔折射率: 146.8789 cm^3
• 极化性: 56.290768 Å^3
• 极化表面积: 119.5 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 3.28
• LOG S: -6.8
• 极化表面积: 119.5 Å^2
• 可自由旋转的化学键: 9