methyl 1-benzyl-3-cyclopropaneamido-5-{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 345282
• 分子式: C30H30N4O3
• 平均质量: 494.5842
• 单一同位素质量: 494.23179084
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NC/C(=C/c1ccccc1)/C)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(Cc2ccccc2)c2c(c1NC(=O)C1CC1)cc(cn2)NC/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C30H30N4O3/c1-20(15-21-9-5-3-6-10-21)17-31-24-16-25-26(33-29(35)23-13-14-23)27(30(36)37-2)34(28(25)32-18-24)19-22-11-7-4-8-12-22/h3-12,15-16,18,23,31H,13-14,17,19H2,1-2H3,(H,33,35)/b20-15+
• InChIKey: WCYGHUCZOCPTLP-HMMYKYKNSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-benzyl-3-cyclopropaneamido-5-{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-benzyl-3-cyclopropaneamido-5-{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-benzyl-3-[(cyclopropylcarbonyl)amino]-5-{[(2E)-2-methyl-3-phenyl-2-propen-1-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.298046
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.8033595
• LogD (pH = 7.4): 5.811304
• Log P: 5.8114595
• 摩尔折射率: 148.0215 cm^3
• 极化性: 55.533672 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 6.47
• LOG S: -9.85
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 9