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

• ChemBase编号: 414937
• 分子式: C26H27N5O3
• 平均质量: 457.52428
• 单一同位素质量: 457.21138975
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NCC(C)C)NC(=O)c1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(Cc2ccccc2)c2c(c1NC(=O)c1cccnc1)cc(cn2)NCC(C)C
• InChI: InChI=1S/C26H27N5O3/c1-17(2)13-28-20-12-21-22(30-25(32)19-10-7-11-27-14-19)23(26(33)34-3)31(24(21)29-15-20)16-18-8-5-4-6-9-18/h4-12,14-15,17,28H,13,16H2,1-3H3,(H,30,32)
• InChIKey: GZMXBWYCCSRJPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.928604
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.319898
• LogD (pH = 7.4): 4.3345284
• Log P: 4.334718
• 摩尔折射率: 133.6669 cm^3
• 极化性: 49.975616 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.01
• LOG S: -8.19
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7