2-methyl-6-{2-[4-(pentan-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}pyrimidin-4-ol

• ChemBase编号: 496099
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: n1nn(cc1C(CCC)C)CCc1nc(nc(c1)O)C
• Canonical SMILES: CCCC(c1nnn(c1)CCc1cc(O)nc(n1)C)C
• InChI: InChI=1S/C14H21N5O/c1-4-5-10(2)13-9-19(18-17-13)7-6-12-8-14(20)16-11(3)15-12/h8-10H,4-7H2,1-3H3,(H,15,16,20)
• InChIKey: BQYMJILSKWHSCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{2-[4-(pentan-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-{2-[4-(pentan-2-yl)-1,2,3-triazol-1-yl]ethyl}pyrimidin-4-ol
• 别名: 2-methyl-6-{2-[4-(1-methylbutyl)-1H-1,2,3-triazol-1-yl]ethyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.687751
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0435417
• LogD (pH = 7.4): 3.043582
• Log P: 3.0435846
• 摩尔折射率: 88.6862 cm^3
• 极化性: 29.106606 Å^3
• 极化表面积: 76.72 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: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.19
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 6