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

• ChemBase编号: 381911
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCC(CC)C)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: CCC(CNc1cnc2c(c1)c(NC(=O)C)c(n2CCc1c[nH]c2c1cccc2)C(=O)OC)C
• InChI: InChI=1S/C26H31N5O3/c1-5-16(2)13-27-19-12-21-23(30-17(3)32)24(26(33)34-4)31(25(21)29-15-19)11-10-18-14-28-22-9-7-6-8-20(18)22/h6-9,12,14-16,27-28H,5,10-11,13H2,1-4H3,(H,30,32)
• InChIKey: WMLNCMOFNLJQKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.467047
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.518183
• LogD (pH = 7.4): 4.530019
• Log P: 4.530208
• 摩尔折射率: 135.5958 cm^3
• 极化性: 51.95486 Å^3
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 5.65
• LOG S: -7.45
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 8