methyl 5-{[(2,5-dimethylphenyl)methyl]amino}-3-(2-methoxyacetamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 490444
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1c(ccc(c1)C)C)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCc3cc(C)ccc3C)cnc2n(c1C(=O)OC)C
• InChI: InChI=1S/C22H26N4O4/c1-13-6-7-14(2)15(8-13)10-23-16-9-17-19(25-18(27)12-29-4)20(22(28)30-5)26(3)21(17)24-11-16/h6-9,11,23H,10,12H2,1-5H3,(H,25,27)
• InChIKey: NSNSMHGCGLPHNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(2,5-dimethylphenyl)methyl]amino}-3-(2-methoxyacetamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(2,5-dimethylphenyl)methyl]amino}-3-(2-methoxyacetamido)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2,5-dimethylbenzyl)amino]-3-[(methoxyacetyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.762453
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2975824
• LogD (pH = 7.4): 3.30634
• Log P: 3.3066344
• 摩尔折射率: 117.9449 cm^3
• 极化性: 43.689137 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.63
• LOG S: -6.2
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6