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

• ChemBase编号: 324843
• 分子式: C28H29N5O4S
• 平均质量: 531.62596
• 单一同位素质量: 531.19402543
• SMILES: c1(n(c2c(c1NC(=O)CCOC)cc(NCc1sccc1)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COCCC(=O)Nc1c(C(=O)OC)n(c2c1cc(NCc1cccs1)cn2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H29N5O4S/c1-36-12-10-24(34)32-25-22-14-19(29-17-20-6-5-13-38-20)16-31-27(22)33(26(25)28(35)37-2)11-9-18-15-30-23-8-4-3-7-21(18)23/h3-8,13-16,29-30H,9-12,17H2,1-2H3,(H,32,34)
• InChIKey: QPSJHMCZEJTIPS-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-[(thiophen-2-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-[(thiophen-2-ylmethyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-[2-(1H-indol-3-yl)ethyl]-3-[(3-methoxypropanoyl)amino]-5-[(2-thienylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.329415
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.5342126
• LogD (pH = 7.4): 4.54144
• Log P: 4.541582
• 摩尔折射率: 149.9059 cm^3
• 极化性: 57.203346 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 4.75
• LOG S: -7.98
• 极化表面积: 110.27 Å^2
• 可自由旋转的化学键: 10