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

• ChemBase编号: 348138
• 分子式: C24H30N4O5
• 平均质量: 454.5188
• 单一同位素质量: 454.22162008
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC(CCO)C)NC(=O)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC(CCO)C)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C24H30N4O5/c1-16(9-11-29)26-18-14-19-21(27-20(30)13-17-7-5-4-6-8-17)22(24(31)33-3)28(10-12-32-2)23(19)25-15-18/h4-8,14-16,26,29H,9-13H2,1-3H3,(H,27,30)
• InChIKey: TULFPCKLVFNQQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(4-hydroxybutan-2-yl)amino]-1-(2-methoxyethyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(4-hydroxybutan-2-yl)amino]-1-(2-methoxyethyl)-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3-hydroxy-1-methylpropyl)amino]-1-(2-methoxyethyl)-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.270275
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.2932935
• LogD (pH = 7.4): 2.3030546
• Log P: 2.3032372
• 摩尔折射率: 128.1384 cm^3
• 极化性: 48.15494 Å^3
• 极化表面积: 114.71 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: 7
• 质子供体: 3
• Log P: 2.82
• LOG S: -5.79
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 10