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

• ChemBase编号: 608000
• 分子式: C11H12N4O2S
• 平均质量: 264.30358
• 单一同位素质量: 264.06809664
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N(C)C)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N(C)C
• InChI: InChI=1S/C11H12N4O2S/c1-6-13-8(5-18-6)9-12-4-7(10(16)14-9)11(17)15(2)3/h4-5H,1-3H3,(H,12,14,16)
• InChIKey: QCMWJGQRWXPJHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.591207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8231217
• LogD (pH = 7.4): 1.8228534
• Log P: 1.8231251
• 摩尔折射率: 78.5767 cm^3
• 极化性: 25.576857 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.58
• LOG S: -1.94
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2