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

• ChemBase编号: 487971
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: n1(c(=O)c(c[nH]c1=O)Cc1n(ncn1)C1CCCCC1)C
• Canonical SMILES: Cn1c(=O)[nH]cc(c1=O)Cc1ncnn1C1CCCCC1
• InChI: InChI=1S/C14H19N5O2/c1-18-13(20)10(8-15-14(18)21)7-12-16-9-17-19(12)11-5-3-2-4-6-11/h8-9,11H,2-7H2,1H3,(H,15,21)
• InChIKey: IHVALCQPABXAIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.648366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74845266
• LogD (pH = 7.4): 0.7482864
• Log P: 0.7485297
• 摩尔折射率: 88.4362 cm^3
• 极化性: 29.050924 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: 1.55
• LOG S: -2.63
• 极化表面积: 85.57 Å^2
• 可自由旋转的化学键: 3