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

• ChemBase编号: 485203
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: c1(c(c2c(n1C)ncc(c2)NC1CC(CCC1)(C)C)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)C)NC1CCCC(C1)(C)C
• InChI: InChI=1S/C21H30N4O4/c1-21(2)8-6-7-13(10-21)23-14-9-15-17(24-16(26)12-28-4)18(20(27)29-5)25(3)19(15)22-11-14/h9,11,13,23H,6-8,10,12H2,1-5H3,(H,24,26)
• InChIKey: FWWMFPBQYYTEPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.762457
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9306757
• LogD (pH = 7.4): 2.941336
• Log P: 2.9416554
• 摩尔折射率: 113.2878 cm^3
• 极化性: 42.741386 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.3
• LOG S: -5.85
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 5