N,4-dimethyl-2-(methylamino)-N-(pyrimidin-4-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 610166
• 分子式: C12H15N5OS
• 平均质量: 277.3454
• 单一同位素质量: 277.09973113
• SMILES: c1(C(=O)N(Cc2ncncc2)C)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N(Cc1ccncn1)C)C
• InChI: InChI=1S/C12H15N5OS/c1-8-10(19-12(13-2)16-8)11(18)17(3)6-9-4-5-14-7-15-9/h4-5,7H,6H2,1-3H3,(H,13,16)
• InChIKey: VSIYRMVIGMTMQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-2-(methylamino)-N-(pyrimidin-4-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N,4-dimethyl-2-(methylamino)-N-(pyrimidin-4-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N,4-dimethyl-2-(methylamino)-N-(4-pyrimidinylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.839054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23309167
• LogD (pH = 7.4): 0.23330073
• Log P: 0.2333034
• 摩尔折射率: 74.9356 cm^3
• 极化性: 27.241777 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: 0.14
• LOG S: -2.43
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3