methyl 1-(2-methylpropyl)-5-[(3-phenylbutyl)amino]-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 395131
• 分子式: C29H33N5O3
• 平均质量: 499.60402
• 单一同位素质量: 499.25833994
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NCCC(c1ccccc1)C)NC(=O)c1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1cccnc1)cc(cn2)NCCC(c1ccccc1)C
• InChI: InChI=1S/C29H33N5O3/c1-19(2)18-34-26(29(36)37-4)25(33-28(35)22-11-8-13-30-16-22)24-15-23(17-32-27(24)34)31-14-12-20(3)21-9-6-5-7-10-21/h5-11,13,15-17,19-20,31H,12,14,18H2,1-4H3,(H,33,35)
• InChIKey: FJBUHXCNSOCHTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methylpropyl)-5-[(3-phenylbutyl)amino]-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-(2-methylpropyl)-5-[(3-phenylbutyl)amino]-3-(pyridine-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-isobutyl-5-[(3-phenylbutyl)amino]-3-[(3-pyridinylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.951344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.338736
• LogD (pH = 7.4): 5.3547587
• Log P: 5.3549676
• 摩尔折射率: 147.5715 cm^3
• 极化性: 55.424976 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 6.12
• LOG S: -7.9
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9