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

• ChemBase编号: 638162
• 分子式: C30H27N5O4
• 平均质量: 521.56648
• 单一同位素质量: 521.20630437
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NCc1cc(OC)ccc1)NC(=O)c1cnccc1)C(=O)OC
• Canonical SMILES: COc1cccc(c1)CNc1cnc2c(c1)c(NC(=O)c1cccnc1)c(n2Cc1ccccc1)C(=O)OC
• InChI: InChI=1S/C30H27N5O4/c1-38-24-12-6-10-21(14-24)16-32-23-15-25-26(34-29(36)22-11-7-13-31-17-22)27(30(37)39-2)35(28(25)33-18-23)19-20-8-4-3-5-9-20/h3-15,17-18,32H,16,19H2,1-2H3,(H,34,36)
• InChIKey: GOTDQHNINSZDHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-benzyl-5-{[(3-methoxyphenyl)methyl]amino}-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-benzyl-5-{[(3-methoxyphenyl)methyl]amino}-3-(pyridine-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-benzyl-5-[(3-methoxybenzyl)amino]-3-[(3-pyridinylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.928187
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.6456943
• LogD (pH = 7.4): 4.6570697
• Log P: 4.657217
• 摩尔折射率: 150.9985 cm^3
• 极化性: 56.56017 Å^3
• 极化表面积: 107.37 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: 7
• 质子供体: 2
• Log P: 4.92
• LOG S: -8.72
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 8