2-(ethylamino)-4-methyl-N-[6-(phenylamino)pyridin-3-yl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 581471
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c1(c(nc(s1)NCC)C)C(=O)Nc1cnc(Nc2ccccc2)cc1
• Canonical SMILES: CCNc1nc(c(s1)C(=O)Nc1ccc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C18H19N5OS/c1-3-19-18-21-12(2)16(25-18)17(24)23-14-9-10-15(20-11-14)22-13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)
• InChIKey: CCQMHCGPQOWQTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-4-methyl-N-[6-(phenylamino)pyridin-3-yl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-4-methyl-N-[6-(phenylamino)pyridin-3-yl]-1,3-thiazole-5-carboxamide
• 别名: N-(6-anilino-3-pyridinyl)-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.390364
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.2820663
• LogD (pH = 7.4): 3.3177977
• Log P: 3.31828
• 摩尔折射率: 102.234 cm^3
• 极化性: 37.146862 Å^3
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 4.32
• LOG S: -5.46
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 6