methyl 1-(2-methoxyethyl)-3-(2-phenylacetamido)-5-[(propan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 363412
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC(C)C)NC(=O)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC(C)C)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C23H28N4O4/c1-15(2)25-17-13-18-20(26-19(28)12-16-8-6-5-7-9-16)21(23(29)31-4)27(10-11-30-3)22(18)24-14-17/h5-9,13-15,25H,10-12H2,1-4H3,(H,26,28)
• InChIKey: XOQWIYLNLBWICB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.270286
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.27953
• LogD (pH = 7.4): 3.2899957
• Log P: 3.2901874
• 摩尔折射率: 121.7293 cm^3
• 极化性: 45.68167 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: 3.74
• LOG S: -6.23
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7