5-methoxy-3-methyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 780538
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)NCc1nc(sc1)c1ncccn1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C19H17N5O2S/c1-11-14-8-13(26-2)4-5-15(14)24-16(11)18(25)22-9-12-10-27-19(23-12)17-20-6-3-7-21-17/h3-8,10,24H,9H2,1-2H3,(H,22,25)
• InChIKey: WCCKZOOVPPQPMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-methyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-3-methyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-indole-2-carboxamide
• 别名: 5-methoxy-3-methyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.822483
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5733862
• LogD (pH = 7.4): 2.5733862
• Log P: 2.5733864
• 摩尔折射率: 123.8411 cm^3
• 极化性: 39.70728 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.56
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5