methyl 1-(2-methylpropyl)-5-[(3-phenylpropyl)amino]-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 375178
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NCCCc1ccccc1)NC(=O)c1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1cccnc1)cc(cn2)NCCCc1ccccc1
• InChI: InChI=1S/C28H31N5O3/c1-19(2)18-33-25(28(35)36-3)24(32-27(34)21-12-8-13-29-16-21)23-15-22(17-31-26(23)33)30-14-7-11-20-9-5-4-6-10-20/h4-6,8-10,12-13,15-17,19,30H,7,11,14,18H2,1-3H3,(H,32,34)
• InChIKey: UICDPSMLPXRJCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methylpropyl)-5-[(3-phenylpropyl)amino]-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-(2-methylpropyl)-5-[(3-phenylpropyl)amino]-3-(pyridine-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-isobutyl-5-[(3-phenylpropyl)amino]-3-[(3-pyridinylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.9513445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.0516753
• LogD (pH = 7.4): 5.0677395
• Log P: 5.0679483
• 摩尔折射率: 143.0229 cm^3
• 极化性: 53.583534 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.72
• LOG S: -7.62
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9