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

• ChemBase编号: 373415
• 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)C)cc(NCc1cc(c(cc1)OC)OC)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCC(C)C)c2c(c1NC(=O)C)cc(cn2)NCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H32N4O5/c1-15(2)9-10-29-23(25(31)34-6)22(28-16(3)30)19-12-18(14-27-24(19)29)26-13-17-7-8-20(32-4)21(11-17)33-5/h7-8,11-12,14-15,26H,9-10,13H2,1-6H3,(H,28,30)
• InChIKey: QNJZKOOYWKKNDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(3,4-dimethoxyphenyl)methyl]amino}-3-acetamido-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(3,4-dimethoxyphenyl)methyl]amino}-3-acetamido-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(3,4-dimethoxybenzyl)amino]-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.467284
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.7410176
• LogD (pH = 7.4): 3.7493455
• Log P: 3.7494888
• 摩尔折射率: 132.7577 cm^3
• 极化性: 50.032 Å^3
• 极化表面积: 103.71 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: 7
• 质子供体: 2
• Log P: 4.67
• LOG S: -6.52
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 7