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

• ChemBase编号: 423862
• 分子式: C25H32N4O4
• 平均质量: 452.54598
• 单一同位素质量: 452.24235552
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC(CC)CC)NC(=O)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC(CC)CC)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C25H32N4O4/c1-5-18(6-2)27-19-15-20-22(28-21(30)14-17-10-8-7-9-11-17)23(25(31)33-4)29(12-13-32-3)24(20)26-16-19/h7-11,15-16,18,27H,5-6,12-14H2,1-4H3,(H,28,30)
• InChIKey: JNXCXEIAXVEBAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.270284
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.325333
• LogD (pH = 7.4): 4.33505
• Log P: 4.3352323
• 摩尔折射率: 130.7773 cm^3
• 极化性: 49.361465 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.8
• LOG S: -6.38
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8