1-[(1-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 343532
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: [nH]1c(=O)n(cc(c1=O)C)Cc1n(ncn1)C1CCCCC1
• Canonical SMILES: O=c1[nH]c(=O)n(cc1C)Cc1ncnn1C1CCCCC1
• InChI: InChI=1S/C14H19N5O2/c1-10-7-18(14(21)17-13(10)20)8-12-15-9-16-19(12)11-5-3-2-4-6-11/h7,9,11H,2-6,8H2,1H3,(H,17,20,21)
• InChIKey: WDCYCDFTXBBYGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[(2-cyclohexyl-1,2,4-triazol-3-yl)methyl]-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-[(1-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]-5-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.00379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1017613
• LogD (pH = 7.4): 1.1011132
• Log P: 1.1021861
• 摩尔折射率: 88.2544 cm^3
• 极化性: 29.050196 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.11
• 极化表面积: 85.57 Å^2
• 可自由旋转的化学键: 3