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

• ChemBase编号: 338119
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NCC(C)C)NC(=O)c1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1cccnc1)cc(cn2)NCC(C)C
• InChI: InChI=1S/C23H29N5O3/c1-14(2)10-25-17-9-18-19(27-22(29)16-7-6-8-24-11-16)20(23(30)31-5)28(13-15(3)4)21(18)26-12-17/h6-9,11-12,14-15,25H,10,13H2,1-5H3,(H,27,29)
• InChIKey: GJIKNDLMIYLCBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9513235
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8386312
• LogD (pH = 7.4): 3.8543441
• Log P: 3.8545485
• 摩尔折射率: 122.7985 cm^3
• 极化性: 45.909306 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.7
• LOG S: -6.13
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6