methyl 3-(2-methoxyacetamido)-5-[(3-methylbut-2-en-1-yl)amino]-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 525567
• 分子式: C22H32N4O4
• 平均质量: 416.51388
• 单一同位素质量: 416.24235552
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(cn2)NCC=C(C)C)CCC(C)C)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCC=C(C)C)cnc2n(c1C(=O)OC)CCC(C)C
• InChI: InChI=1S/C22H32N4O4/c1-14(2)7-9-23-16-11-17-19(25-18(27)13-29-5)20(22(28)30-6)26(10-8-15(3)4)21(17)24-12-16/h7,11-12,15,23H,8-10,13H2,1-6H3,(H,25,27)
• InChIKey: ZPKYQMSDKUODJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxyacetamido)-5-[(3-methylbut-2-en-1-yl)amino]-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-methoxyacetamido)-5-[(3-methylbut-2-en-1-yl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(methoxyacetyl)amino]-5-[(3-methyl-2-buten-1-yl)amino]-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.7598715
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5181906
• LogD (pH = 7.4): 3.527184
• Log P: 3.5274827
• 摩尔折射率: 120.7903 cm^3
• 极化性: 45.057922 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.92
• LOG S: -6.18
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8