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

• ChemBase编号: 514119
• 分子式: C14H14N6O2S
• 平均质量: 330.36496
• 单一同位素质量: 330.08989472
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N(Cc2ncc[nH]2)C)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C14H14N6O2S/c1-8-18-10(7-23-8)12-17-5-9(13(21)19-12)14(22)20(2)6-11-15-3-4-16-11/h3-5,7H,6H2,1-2H3,(H,15,16)(H,17,19,21)
• InChIKey: XFTKLNKCKLCHDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.578064
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.89983606
• LogD (pH = 7.4): 1.5335178
• Log P: 1.5594256
• 摩尔折射率: 95.4711 cm^3
• 极化性: 31.99788 Å^3
• 极化表面积: 107.89 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: 2
• Log P: -1.03
• LOG S: -2.03
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 4