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

• ChemBase编号: 706296
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: n1c(c(C(=O)NCCc2nc(cs2)C)cnc1c1ccccc1)O
• Canonical SMILES: Cc1csc(n1)CCNC(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C17H16N4O2S/c1-11-10-24-14(20-11)7-8-18-16(22)13-9-19-15(21-17(13)23)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,18,22)(H,19,21,23)
• InChIKey: BANRQGKETNVLPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.7929
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2758605
• LogD (pH = 7.4): 3.2759826
• Log P: 3.276157
• 摩尔折射率: 102.8418 cm^3
• 极化性: 35.086044 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.2
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5