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

• ChemBase编号: 387735
• 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(NC(CC)CC)cn2)CCc1ncccc1)C(=O)OC
• Canonical SMILES: CCC(Nc1cnc2c(c1)c(NC(=O)C1CCC1)c(n2CCc1ccccn1)C(=O)OC)CC
• InChI: InChI=1S/C26H33N5O3/c1-4-18(5-2)29-20-15-21-22(30-25(32)17-9-8-10-17)23(26(33)34-3)31(24(21)28-16-20)14-12-19-11-6-7-13-27-19/h6-7,11,13,15-18,29H,4-5,8-10,12,14H2,1-3H3,(H,30,32)
• InChIKey: IQYAYIJFDQQCHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.301892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.3494463
• LogD (pH = 7.4): 4.5932574
• Log P: 4.597518
• 摩尔折射率: 133.645 cm^3
• 极化性: 50.649612 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: 4.99
• LOG S: -7.04
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8