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

• ChemBase编号: 409030
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(ncnn1C)C(NC(=O)c1c(nc(nc1)C(C)(C)C)O)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1cnc(nc1O)C(C)(C)C)C
• InChI: InChI=1S/C17H26N6O2/c1-10(2)7-12(13-19-9-20-23(13)6)21-14(24)11-8-18-16(17(3,4)5)22-15(11)25/h8-10,12H,7H2,1-6H3,(H,21,24)(H,18,22,25)
• InChIKey: FGNSGVVLGGAGCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.879189
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.5952156
• LogD (pH = 7.4): 3.5951197
• Log P: 3.5952601
• 摩尔折射率: 107.5032 cm^3
• 极化性: 35.80452 Å^3
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.19
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6