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

• ChemBase编号: 614528
• 分子式: C22H26N4O5
• 平均质量: 426.46564
• 单一同位素质量: 426.19031995
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(CCO)C)NC(=O)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: OCCC(Nc1cnc2c(c1)c(NC(=O)c1ccc(cc1)OC)c(n2C)C(=O)OC)C
• InChI: InChI=1S/C22H26N4O5/c1-13(9-10-27)24-15-11-17-18(19(22(29)31-4)26(2)20(17)23-12-15)25-21(28)14-5-7-16(30-3)8-6-14/h5-8,11-13,24,27H,9-10H2,1-4H3,(H,25,28)
• InChIKey: FVXBFAWKHGGBKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.777782
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.2012327
• LogD (pH = 7.4): 2.2122333
• Log P: 2.212376
• 摩尔折射率: 119.5067 cm^3
• 极化性: 44.442272 Å^3
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 3.07
• LOG S: -5.35
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 7