4-hydroxy-2-methyl-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 455282
• 分子式: C15H14N6O2S
• 平均质量: 342.37566
• 单一同位素质量: 342.08989472
• SMILES: c1(nc(cs1)CCNC(=O)c1c(nc(nc1)C)O)c1ncccn1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C15H14N6O2S/c1-9-19-7-11(14(23)20-9)13(22)18-6-3-10-8-24-15(21-10)12-16-4-2-5-17-12/h2,4-5,7-8H,3,6H2,1H3,(H,18,22)(H,19,20,23)
• InChIKey: TXIZDTNTTXRUQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.9477415
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.0490062
• LogD (pH = 7.4): 2.0488923
• Log P: 2.0490117
• 摩尔折射率: 109.6552 cm^3
• 极化性: 32.755817 Å^3
• 极化表面积: 113.78 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: 7
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.24
• 极化表面积: 113.78 Å^2
• 可自由旋转的化学键: 5