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

• ChemBase编号: 423544
• 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(cn2)NCCC(C)C)CCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccn2)c2c(c1NC(=O)C1CCC1)cc(cn2)NCCC(C)C
• InChI: InChI=1S/C26H33N5O3/c1-17(2)10-13-28-20-15-21-22(30-25(32)18-7-6-8-18)23(26(33)34-3)31(24(21)29-16-20)14-11-19-9-4-5-12-27-19/h4-5,9,12,15-18,28H,6-8,10-11,13-14H2,1-3H3,(H,30,32)
• InChIKey: GQLDXGMAGWTEMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.301907
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.139863
• LogD (pH = 7.4): 4.3857203
• Log P: 4.3900084
• 摩尔折射率: 133.8518 cm^3
• 极化性: 50.649704 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: 5.08
• LOG S: -7.65
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9