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

• ChemBase编号: 490973
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: [nH]1c(=O)n(ccc1=O)CCc1ncnn1CCCC
• Canonical SMILES: CCCCn1ncnc1CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C12H17N5O2/c1-2-3-6-17-10(13-9-14-17)4-7-16-8-5-11(18)15-12(16)19/h5,8-9H,2-4,6-7H2,1H3,(H,15,18,19)
• InChIKey: UHQMWNAESZXGOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46815792
• LogD (pH = 7.4): 0.46641463
• Log P: 0.4682768
• 摩尔折射率: 81.4561 cm^3
• 极化性: 26.105944 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.33
• 极化表面积: 85.57 Å^2
• 可自由旋转的化学键: 6