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

• ChemBase编号: 585427
• 分子式: C15H17N7O3S
• 平均质量: 375.40558
• 单一同位素质量: 375.11135844
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCc2n(cnn2)CCOC)cn1)O
• Canonical SMILES: COCCn1cnnc1CNC(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C15H17N7O3S/c1-9-19-11(7-26-9)13-16-5-10(15(24)20-13)14(23)17-6-12-21-18-8-22(12)3-4-25-2/h5,7-8H,3-4,6H2,1-2H3,(H,17,23)(H,16,20,24)
• InChIKey: GZEMHLHVMPYLCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.583229
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.32869884
• LogD (pH = 7.4): 0.32853886
• Log P: 0.3288164
• 摩尔折射率: 106.7308 cm^3
• 极化性: 35.486126 Å^3
• 极化表面积: 127.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -0.49
• LOG S: -2.83
• 极化表面积: 127.94 Å^2
• 可自由旋转的化学键: 7