2-{[(2R)-butan-2-yl]amino}-N-[2-methyl-5-(methylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 4644
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1cc(c(cc1C(=O)NC)NC(=O)c1cnc(N[C@H](C)CC)s1)C
• Canonical SMILES: CC[C@H](Nc1ncc(s1)C(=O)Nc1cc(ccc1C)C(=O)NC)C
• InChI: InChI=1S/C17H22N4O2S/c1-5-11(3)20-17-19-9-14(24-17)16(23)21-13-8-12(15(22)18-4)7-6-10(13)2/h6-9,11H,5H2,1-4H3,(H,18,22)(H,19,20)(H,21,23)/t11-/m1/s1
• InChIKey: OYOUIHFZUAKCEF-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2R)-butan-2-yl]amino}-N-[2-methyl-5-(methylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-[(2R)-butan-2-ylamino]-N-[2-methyl-5-(methylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
• 别名: N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1R)-1-methylpropyl]amino}-1,3-thiazole-5-carboxamide

登记号

• PubChem SID: 160968076; 99443462
• PubChem CID: 11427975

理论计算性质

JChem

• Acid pKa: 9.97458
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.896887
• LogD (pH = 7.4): 2.8959348
• Log P: 2.8970342
• 摩尔折射率: 98.9588 cm^3
• 极化性: 35.70214 Å^3
• 极化表面积: 83.12 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: 2.83
• LOG S: -4.77
• 溶解度: 5.82e-03 g/l

详细说明

DrugBank - DB06991

Drug information: experimental