methyl 5-(benzylamino)-3-(4-methoxybenzamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 437290
• 分子式: C25H24N4O4
• 平均质量: 444.48246
• 单一同位素质量: 444.17975527
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1ccccc1)NC(=O)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1c2cc(NCc3ccccc3)cnc2n(c1C(=O)OC)C
• InChI: InChI=1S/C25H24N4O4/c1-29-22(25(31)33-3)21(28-24(30)17-9-11-19(32-2)12-10-17)20-13-18(15-27-23(20)29)26-14-16-7-5-4-6-8-16/h4-13,15,26H,14H2,1-3H3,(H,28,30)
• InChIKey: AGBJVGNCWFMGDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(benzylamino)-3-(4-methoxybenzamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-(benzylamino)-3-(4-methoxybenzamido)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-(benzylamino)-3-[(4-methoxybenzoyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.780758
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.1413627
• LogD (pH = 7.4): 4.150301
• Log P: 4.1504164
• 摩尔折射率: 128.5428 cm^3
• 极化性: 47.86324 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: 4.6
• LOG S: -6.87
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6