N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

• ChemBase编号: 4594
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1cc(c(cc1C(=O)NOC)Nc1c2c(c(cn2ncn1)C(=O)NCC)C)C
• Canonical SMILES: CCNC(=O)c1cn2c(c1C)c(ncn2)Nc1cc(ccc1C)C(=O)NOC
• InChI: InChI=1S/C19H22N6O3/c1-5-20-19(27)14-9-25-16(12(14)3)17(21-10-22-25)23-15-8-13(7-6-11(15)2)18(26)24-28-4/h6-10H,5H2,1-4H3,(H,20,27)(H,24,26)(H,21,22,23)
• InChIKey: ZZTMFGIGOADCFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
• IUPAC传统名: N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
• 别名: N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

登记号

• PubChem SID: 99443411; 160968026
• PubChem CID: 10134493

理论计算性质

JChem

• Acid pKa: 12.859217
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.51444
• LogD (pH = 7.4): 2.515105
• Log P: 2.5151148
• 摩尔折射率: 117.7302 cm^3
• 极化性: 39.24244 Å^3
• 极化表面积: 109.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.78
• LOG S: -4.28
• 溶解度: 2.00e-02 g/l

详细说明

DrugBank - DB06940

Drug information: experimental