methyl 5-[(4-methoxy-4-methylpentan-2-yl)amino]-1-(2-methoxyethyl)-3-(3-methylbutanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 582409
• 分子式: C24H38N4O5
• 平均质量: 462.58232
• 单一同位素质量: 462.28422034
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC(CC(OC)(C)C)C)NC(=O)CC(C)C)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC(CC(OC)(C)C)C)NC(=O)CC(C)C
• InChI: InChI=1S/C24H38N4O5/c1-15(2)11-19(29)27-20-18-12-17(26-16(3)13-24(4,5)33-8)14-25-22(18)28(9-10-31-6)21(20)23(30)32-7/h12,14-16,26H,9-11,13H2,1-8H3,(H,27,29)
• InChIKey: GPCLPBRBXSBHGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(4-methoxy-4-methylpentan-2-yl)amino]-1-(2-methoxyethyl)-3-(3-methylbutanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(4-methoxy-4-methylpentan-2-yl)amino]-1-(2-methoxyethyl)-3-(3-methylbutanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3-methoxy-1,3-dimethylbutyl)amino]-1-(2-methoxyethyl)-3-[(3-methylbutanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.375794
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2314205
• LogD (pH = 7.4): 3.2411294
• Log P: 3.2412992
• 摩尔折射率: 131.0012 cm^3
• 极化性: 49.686016 Å^3
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.06
• LOG S: -6.23
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 9