4-hydroxy-2-methyl-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 613797
• 分子式: C16H14N4O2S
• 平均质量: 326.37296
• 单一同位素质量: 326.08374671
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCc1c(ncs1)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C16H14N4O2S/c1-10-17-7-12(16(22)20-10)15(21)18-8-13-14(19-9-23-13)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,18,21)(H,17,20,22)
• InChIKey: UJQXYPSYRUORBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.935704
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0626843
• LogD (pH = 7.4): 3.062601
• Log P: 3.0627244
• 摩尔折射率: 87.9855 cm^3
• 极化性: 33.913036 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.65
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4