methyl 3-(2-methoxyacetamido)-5-{[(4-methoxyphenyl)methyl]amino}-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 442543
• 分子式: C25H32N4O5
• 平均质量: 468.54538
• 单一同位素质量: 468.23727014
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NCc1ccc(cc1)OC)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCc3ccc(cc3)OC)cnc2n(c1C(=O)OC)CCC(C)C
• InChI: InChI=1S/C25H32N4O5/c1-16(2)10-11-29-23(25(31)34-5)22(28-21(30)15-32-3)20-12-18(14-27-24(20)29)26-13-17-6-8-19(33-4)9-7-17/h6-9,12,14,16,26H,10-11,13,15H2,1-5H3,(H,28,30)
• InChIKey: SFRGILNDSPXEQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxyacetamido)-5-{[(4-methoxyphenyl)methyl]amino}-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-methoxyacetamido)-5-{[(4-methoxyphenyl)methyl]amino}-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(methoxyacetyl)amino]-5-[(4-methoxybenzyl)amino]-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.759871
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.7245967
• LogD (pH = 7.4): 3.732751
• Log P: 3.7330384
• 摩尔折射率: 132.7479 cm^3
• 极化性: 50.046703 Å^3
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.59
• LOG S: -6.42
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 8