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

• ChemBase编号: 788967
• 分子式: C14H14N6O2S2
• 平均质量: 362.42996
• 单一同位素质量: 362.06196572
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N(Cc2c(nns2)C)C)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C14H14N6O2S2/c1-7-11(24-19-18-7)5-20(3)14(22)9-4-15-12(17-13(9)21)10-6-23-8(2)16-10/h4,6H,5H2,1-3H3,(H,15,17,21)
• InChIKey: ODRHGSLYWHXBOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.583317
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2435024
• LogD (pH = 7.4): 2.24323
• Log P: 2.2435067
• 摩尔折射率: 101.8629 cm^3
• 极化性: 33.9412 Å^3
• 极化表面积: 104.99 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: 7
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.35
• 极化表面积: 104.99 Å^2
• 可自由旋转的化学键: 4