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

• ChemBase编号: 323061
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(CCO)C)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: OCCC(Nc1cnc2c(c1)c(NC(=O)CCc1ccccc1)c(n2C)C(=O)OC)C
• InChI: InChI=1S/C23H28N4O4/c1-15(11-12-28)25-17-13-18-20(21(23(30)31-3)27(2)22(18)24-14-17)26-19(29)10-9-16-7-5-4-6-8-16/h4-8,13-15,25,28H,9-12H2,1-3H3,(H,26,29)
• InChIKey: LYNXZMAIRDRWEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.37901
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.7835536
• LogD (pH = 7.4): 2.7945945
• Log P: 2.7947812
• 摩尔折射率: 121.6959 cm^3
• 极化性: 45.611275 Å^3
• 极化表面积: 105.48 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: 3
• Log P: 3.59
• LOG S: -6.24
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 9