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

• ChemBase编号: 634219
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CCC(=C)C)C)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2c[nH]c3c2cccc3)c2c(c1NC(=O)C)cc(cn2)NC(CCC(=C)C)C
• InChI: InChI=1S/C28H33N5O3/c1-17(2)10-11-18(3)31-21-14-23-25(32-19(4)34)26(28(35)36-5)33(27(23)30-16-21)13-12-20-15-29-24-9-7-6-8-22(20)24/h6-9,14-16,18,29,31H,1,10-13H2,2-5H3,(H,32,34)
• InChIKey: PNIAROCJGLHKFQ-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-[(5-methylhex-5-en-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[(5-methylhex-5-en-2-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(1,4-dimethyl-4-penten-1-yl)amino]-1-[2-(1H-indol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.467033
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.9551187
• LogD (pH = 7.4): 4.9655814
• Log P: 4.9657526
• 摩尔折射率: 144.4701 cm^3
• 极化性: 55.403576 Å^3
• 极化表面积: 101.04 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: 5
• 质子供体: 3
• Log P: 6.01
• LOG S: -8.16
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 10