methyl 3-cyclobutaneamido-5-[(4-methylpentan-2-yl)amino]-1-[2-(pyridin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 851636
• 分子式: C27H35N5O3
• 平均质量: 477.5985
• 单一同位素质量: 477.27399001
• SMILES: c1(n(c2c(c1NC(=O)C1CCC1)cc(NC(CC(C)C)C)cn2)CCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccn2)c2c(c1NC(=O)C1CCC1)cc(cn2)NC(CC(C)C)C
• InChI: InChI=1S/C27H35N5O3/c1-17(2)14-18(3)30-21-15-22-23(31-26(33)19-8-7-9-19)24(27(34)35-4)32(25(22)29-16-21)13-11-20-10-5-6-12-28-20/h5-6,10,12,15-19,30H,7-9,11,13-14H2,1-4H3,(H,31,33)
• InChIKey: ADRSJWCRABQJKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclobutaneamido-5-[(4-methylpentan-2-yl)amino]-1-[2-(pyridin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-cyclobutaneamido-5-[(4-methylpentan-2-yl)amino]-1-[2-(pyridin-2-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(cyclobutylcarbonyl)amino]-5-[(1,3-dimethylbutyl)amino]-1-[2-(2-pyridinyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.301893
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.558201
• LogD (pH = 7.4): 4.8023186
• Log P: 4.8065834
• 摩尔折射率: 138.2706 cm^3
• 极化性: 52.49033 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.39
• LOG S: -7.78
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9