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

• ChemBase编号: 603651
• 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(NC(C)C)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COCCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC(C)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H31N5O4/c1-16(2)29-18-13-20-23(30-22(32)10-12-34-3)24(26(33)35-4)31(25(20)28-15-18)11-9-17-14-27-21-8-6-5-7-19(17)21/h5-8,13-16,27,29H,9-12H2,1-4H3,(H,30,32)
• InChIKey: SEEZNNDCDHIIHL-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-[(propan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-[2-(1H-indol-3-yl)ethyl]-5-(isopropylamino)-3-(3-methoxypropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-[2-(1H-indol-3-yl)ethyl]-5-(isopropylamino)-3-[(3-methoxypropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.329425
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.6665032
• LogD (pH = 7.4): 3.6774201
• Log P: 3.6776106
• 摩尔折射率: 137.5708 cm^3
• 极化性: 52.641262 Å^3
• 极化表面积: 110.27 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 4.49
• LOG S: -6.95
• 极化表面积: 110.27 Å^2
• 可自由旋转的化学键: 8