N-(1-hydroxy-2-methylpropan-2-yl)-1-methyl-3-{1H-pyrrolo[2,3-b]pyridin-2-yl}-1H-indole-5-carboxamide

• ChemBase编号: 4490
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: O=C(NC(C)(C)CO)c1ccc2n(C)cc(c2c1)c1[nH]c2c(c1)cccn2
• Canonical SMILES: OCC(NC(=O)c1ccc2c(c1)c(cn2C)c1cc2c([nH]1)nccc2)(C)C
• InChI: InChI=1S/C21H22N4O2/c1-21(2,12-26)24-20(27)14-6-7-18-15(9-14)16(11-25(18)3)17-10-13-5-4-8-22-19(13)23-17/h4-11,26H,12H2,1-3H3,(H,22,23)(H,24,27)
• InChIKey: XZRYCTLOGNCQDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-2-methylpropan-2-yl)-1-methyl-3-{1H-pyrrolo[2,3-b]pyridin-2-yl}-1H-indole-5-carboxamide
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-1-methyl-3-{1H-pyrrolo[2,3-b]pyridin-2-yl}indole-5-carboxamide
• 别名: N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide

登记号

• PubChem SID: 99443305; 160967922
• PubChem CID: 9968957

理论计算性质

JChem

• Acid pKa: 13.913991
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1639884
• LogD (pH = 7.4): 2.1924503
• Log P: 2.192828
• 摩尔折射率: 105.2615 cm^3
• 极化性: 42.751312 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.01
• LOG S: -4.25
• 溶解度: 2.03e-02 g/l

详细说明

DrugBank - DB06834

Drug information: experimental