methyl 1-benzyl-3-cyclopropaneamido-5-{[(3,4,5-trimethoxyphenyl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 504747
• 分子式: C30H32N4O6
• 平均质量: 544.59828
• 单一同位素质量: 544.23218476
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NCc1cc(c(c(c1)OC)OC)OC)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(Cc2ccccc2)c2c(c1NC(=O)C1CC1)cc(cn2)NCc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C30H32N4O6/c1-37-23-12-19(13-24(38-2)27(23)39-3)15-31-21-14-22-25(33-29(35)20-10-11-20)26(30(36)40-4)34(28(22)32-16-21)17-18-8-6-5-7-9-18/h5-9,12-14,16,20,31H,10-11,15,17H2,1-4H3,(H,33,35)
• InChIKey: OGVLNNURJLXMJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-benzyl-3-cyclopropaneamido-5-{[(3,4,5-trimethoxyphenyl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-benzyl-3-cyclopropaneamido-5-{[(3,4,5-trimethoxyphenyl)methyl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-benzyl-3-[(cyclopropylcarbonyl)amino]-5-[(3,4,5-trimethoxybenzyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.298044
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.477533
• LogD (pH = 7.4): 4.485019
• Log P: 4.485169
• 摩尔折射率: 152.8105 cm^3
• 极化性: 57.734646 Å^3
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 4.45
• LOG S: -8.9
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 8