methyl 3-cyclobutaneamido-5-[(2,2-dimethylpropyl)amino]-1-[2-(pyridin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 822629
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: c1(n(c2c(c1NC(=O)C1CCC1)cc(NCC(C)(C)C)cn2)CCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2CCC2)c2c(n1CCc1ccccn1)ncc(c2)NCC(C)(C)C
• InChI: InChI=1S/C26H33N5O3/c1-26(2,3)16-29-19-14-20-21(30-24(32)17-8-7-9-17)22(25(33)34-4)31(23(20)28-15-19)13-11-18-10-5-6-12-27-18/h5-6,10,12,14-15,17,29H,7-9,11,13,16H2,1-4H3,(H,30,32)
• InChIKey: GJEXZSMPVXRIIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclobutaneamido-5-[(2,2-dimethylpropyl)amino]-1-[2-(pyridin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-cyclobutaneamido-5-[(2,2-dimethylpropyl)amino]-1-[2-(pyridin-2-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(cyclobutylcarbonyl)amino]-5-[(2,2-dimethylpropyl)amino]-1-[2-(2-pyridinyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.301905
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.152041
• LogD (pH = 7.4): 4.3971167
• Log P: 4.4013944
• 摩尔折射率: 133.5719 cm^3
• 极化性: 50.649693 Å^3
• 极化表面积: 98.14 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: 2
• Log P: 4.95
• LOG S: -7.62
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9