2-(4-methyl-6-{[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]amino}pyrimidin-2-yl)phenol

• ChemBase编号: 400856
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(nc(NC(c2ncnn2C)CC(C)C)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: CC(CC(c1ncnn1C)Nc1cc(C)nc(n1)c1ccccc1O)C
• InChI: InChI=1S/C19H24N6O/c1-12(2)9-15(19-20-11-21-25(19)4)23-17-10-13(3)22-18(24-17)14-7-5-6-8-16(14)26/h5-8,10-12,15,26H,9H2,1-4H3,(H,22,23,24)
• InChIKey: SMAVPASXWGVDGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-6-{[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]amino}pyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-methyl-6-{[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino}pyrimidin-2-yl)phenol
• 别名: 2-(4-methyl-6-{[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]amino}pyrimidin-2-yl)phenol

理论计算性质

JChem

• LogD (pH = 7.4): 3.3901615
• Log P: 3.592957
• 摩尔折射率: 125.3977 cm^3
• 极化性: 38.805584 Å^3
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 7.350175
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.434744

Provided by Chembridge

• Log P: 3.05
• LOG S: -2.48
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2