N-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxy-N-methyl-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 711459
• 分子式: C16H16N4O3S
• 平均质量: 344.38824
• 单一同位素质量: 344.09431139
• SMILES: c1(CN(C(=O)c2c(nc(nc2)c2sccc2)O)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)c1cccs1)Cc1c(C)noc1C
• InChI: InChI=1S/C16H16N4O3S/c1-9-12(10(2)23-19-9)8-20(3)16(22)11-7-17-14(18-15(11)21)13-5-4-6-24-13/h4-7H,8H2,1-3H3,(H,17,18,21)
• InChIKey: UUUDCPWJXGWRTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxy-N-methyl-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxy-N-methyl-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-4-hydroxy-N-methyl-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.666765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8297193
• LogD (pH = 7.4): 2.829536
• Log P: 2.8297648
• 摩尔折射率: 101.9853 cm^3
• 极化性: 33.79473 Å^3
• 极化表面积: 92.35 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: 6
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.31
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 4