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

• ChemBase编号: 846182
• 分子式: C14H15N7O2S
• 平均质量: 345.3796
• 单一同位素质量: 345.10079376
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NC(c2n(cnn2)C)C)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)NC(c1nncn1C)C
• InChI: InChI=1S/C14H15N7O2S/c1-7(12-20-16-6-21(12)3)17-13(22)9-4-15-11(19-14(9)23)10-5-24-8(2)18-10/h4-7H,1-3H3,(H,17,22)(H,15,19,23)
• InChIKey: MBJUJCRDLLTHCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.584313
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.97225654
• LogD (pH = 7.4): 0.97210103
• Log P: 0.9723781
• 摩尔折射率: 100.1812 cm^3
• 极化性: 32.917053 Å^3
• 极化表面积: 118.71 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: 2
• Log P: -0.16
• LOG S: -2.89
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 4