N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 848068
• 分子式: C15H15N5OS2
• 平均质量: 345.4425
• 单一同位素质量: 345.07180213
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1csc(n1)c1cccs1)C
• InChI: InChI=1S/C15H15N5OS2/c1-16-15-17-6-10(7-18-15)8-20(2)14(21)11-9-23-13(19-11)12-4-3-5-22-12/h3-7,9H,8H2,1-2H3,(H,16,17,18)
• InChIKey: ICKXBMDRMGETPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.555765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0686672
• LogD (pH = 7.4): 2.0703056
• Log P: 2.0703266
• 摩尔折射率: 103.1744 cm^3
• 极化性: 34.41849 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.44
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5