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

• ChemBase编号: 423688
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: c1(c(c2c(n1C)ncc(c2)NCC(C)C)NC(=O)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)c2ccc(cc2)OC)c2c(n1C)ncc(c2)NCC(C)C
• InChI: InChI=1S/C22H26N4O4/c1-13(2)11-23-15-10-17-18(19(22(28)30-5)26(3)20(17)24-12-15)25-21(27)14-6-8-16(29-4)9-7-14/h6-10,12-13,23H,11H2,1-5H3,(H,25,27)
• InChIKey: QUTPACMEWOUWCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.781173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.657286
• LogD (pH = 7.4): 3.6700802
• Log P: 3.6702464
• 摩尔折射率: 117.6744 cm^3
• 极化性: 43.803314 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: 4.61
• LOG S: -6.29
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 5