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

• ChemBase编号: 431645
• 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)NC(C1CCCCC1)C)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)C)NC(C1CCCCC1)C
• InChI: InChI=1S/C21H30N4O4/c1-13(14-8-6-5-7-9-14)23-15-10-16-18(24-17(26)12-28-3)19(21(27)29-4)25(2)20(16)22-11-15/h10-11,13-14,23H,5-9,12H2,1-4H3,(H,24,26)
• InChIKey: QFVDVOMWOOIOFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(1-cyclohexylethyl)amino]-3-(2-methoxyacetamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(1-cyclohexylethyl)amino]-3-(2-methoxyacetamido)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1-cyclohexylethyl)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): 3.075122
• LogD (pH = 7.4): 3.0858564
• Log P: 3.0861769
• 摩尔折射率: 113.4137 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.19
• LOG S: -5.83
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6