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

• ChemBase编号: 314003
• 分子式: C12H15N5OS
• 平均质量: 277.3454
• 单一同位素质量: 277.09973113
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1csc(n1)C)C
• InChI: InChI=1S/C12H15N5OS/c1-8-16-10(7-19-8)11(18)17(3)6-9-4-14-12(13-2)15-5-9/h4-5,7H,6H2,1-3H3,(H,13,14,15)
• InChIKey: NQADAUYBOIMPLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: N,2-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1,3-thiazole-4-carboxamide
• 别名: N,2-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-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): 0.38981074
• LogD (pH = 7.4): 0.391452
• Log P: 0.391473
• 摩尔折射率: 75.6236 cm^3
• 极化性: 27.24642 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.55
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4