2-{[4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino}-1-(1-methyl-1H-imidazol-2-yl)ethan-1-ol

• ChemBase编号: 336857
• 分子式: C13H16N8O
• 平均质量: 300.31914
• 单一同位素质量: 300.14470717
• SMILES: c1(ncnn1C)c1nc(ncc1)NCC(c1n(ccn1)C)O
• Canonical SMILES: OC(c1nccn1C)CNc1nccc(n1)c1ncnn1C
• InChI: InChI=1S/C13H16N8O/c1-20-6-5-14-12(20)10(22)7-16-13-15-4-3-9(19-13)11-17-8-18-21(11)2/h3-6,8,10,22H,7H2,1-2H3,(H,15,16,19)
• InChIKey: SGYJDQCONBXEET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino}-1-(1-methyl-1H-imidazol-2-yl)ethan-1-ol
• IUPAC传统名: 2-{[4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]amino}-1-(1-methylimidazol-2-yl)ethanol
• 别名: 1-(1-methyl-1H-imidazol-2-yl)-2-{[4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 13.140933
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.57412857
• LogD (pH = 7.4): -0.2296666
• Log P: -0.22203952
• 摩尔折射率: 103.4979 cm^3
• 极化性: 30.16377 Å^3
• 极化表面积: 106.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.85
• LOG S: -1.98
• 极化表面积: 106.57 Å^2
• 可自由旋转的化学键: 5