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

• ChemBase编号: 461626
• 分子式: C25H32N4O5
• 平均质量: 468.54538
• 单一同位素质量: 468.23727014
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC(C(O)(C)C)C)NC(=O)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC(C(O)(C)C)C)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C25H32N4O5/c1-16(25(2,3)32)27-18-14-19-21(28-20(30)13-17-9-7-6-8-10-17)22(24(31)34-5)29(11-12-33-4)23(19)26-15-18/h6-10,14-16,27,32H,11-13H2,1-5H3,(H,28,30)
• InChIKey: UHXVAYNZQXNXRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.270121
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.933606
• LogD (pH = 7.4): 2.9402866
• Log P: 2.9404292
• 摩尔折射率: 132.33 cm^3
• 极化性: 49.99274 Å^3
• 极化表面积: 114.71 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: 7
• 质子供体: 3
• Log P: 3.16
• LOG S: -6.52
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 9