methyl 1-(2-methoxyethyl)-5-{[(2-methoxyphenyl)methyl]amino}-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 368213
• 分子式: C28H30N4O5
• 平均质量: 502.5616
• 单一同位素质量: 502.22162008
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCc1c(OC)cccc1)NC(=O)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c2ncc(cc2c(c1C(=O)OC)NC(=O)Cc1ccccc1)NCc1ccccc1OC
• InChI: InChI=1S/C28H30N4O5/c1-35-14-13-32-26(28(34)37-3)25(31-24(33)15-19-9-5-4-6-10-19)22-16-21(18-30-27(22)32)29-17-20-11-7-8-12-23(20)36-2/h4-12,16,18,29H,13-15,17H2,1-3H3,(H,31,33)
• InChIKey: KEBXFEUHRQJNLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methoxyethyl)-5-{[(2-methoxyphenyl)methyl]amino}-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-(2-methoxyethyl)-5-{[(2-methoxyphenyl)methyl]amino}-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2-methoxybenzyl)amino]-1-(2-methoxyethyl)-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.270279
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.075803
• LogD (pH = 7.4): 4.0834513
• Log P: 4.0836062
• 摩尔折射率: 143.6377 cm^3
• 极化性: 54.10593 Å^3
• 极化表面积: 103.71 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: 7
• 质子供体: 2
• Log P: 4.27
• LOG S: -7.3
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 9