methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-{[(4-methylphenyl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 558864
• 分子式: C28H30N4O4
• 平均质量: 486.5622
• 单一同位素质量: 486.22670546
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCc1ccc(cc1)C)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1ccc(cc1)C)NC(=O)C
• InChI: InChI=1S/C28H30N4O4/c1-18-5-7-21(8-6-18)16-29-22-15-24-25(31-19(2)33)26(28(34)36-4)32(27(24)30-17-22)14-13-20-9-11-23(35-3)12-10-20/h5-12,15,17,29H,13-14,16H2,1-4H3,(H,31,33)
• InChIKey: QSLCRIFRIYYFHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-{[(4-methylphenyl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-{[(4-methylphenyl)methyl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-1-[2-(4-methoxyphenyl)ethyl]-5-[(4-methylbenzyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.46703
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.814372
• LogD (pH = 7.4): 4.822655
• Log P: 4.822798
• 摩尔折射率: 142.2811 cm^3
• 极化性: 53.25656 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 5.54
• LOG S: -7.83
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8