4,6-dimethyl-1-{2-[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 722092
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(=O)n(c(cc(n1)C)C)CCn1nnc(c1)C1COCC1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCn1nnc(c1)C1COCC1
• InChI: InChI=1S/C14H19N5O2/c1-10-7-11(2)19(14(20)15-10)5-4-18-8-13(16-17-18)12-3-6-21-9-12/h7-8,12H,3-6,9H2,1-2H3
• InChIKey: QGVAEDIXXPWSTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-{2-[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-{2-[4-(oxolan-3-yl)-1,2,3-triazol-1-yl]ethyl}pyrimidin-2-one
• 别名: 4,6-dimethyl-1-{2-[4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}pyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.14783375
• LogD (pH = 7.4): 0.14783724
• Log P: 0.14783728
• 摩尔折射率: 90.2077 cm^3
• 极化性: 29.260765 Å^3
• 极化表面积: 72.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.01
• LOG S: -1.76
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 4