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

• ChemBase编号: 447209
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: c1(n(nc(n1)C)C(C)(C)C)Cc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: Cc1nn(c(n1)Cc1c[nH]c(=O)[nH]c1=O)C(C)(C)C
• InChI: InChI=1S/C12H17N5O2/c1-7-14-9(17(16-7)12(2,3)4)5-8-6-13-11(19)15-10(8)18/h6H,5H2,1-4H3,(H2,13,15,18,19)
• InChIKey: LOHCWNAKGVCPEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.687016
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40751642
• LogD (pH = 7.4): 0.40538576
• Log P: 0.40760413
• 摩尔折射率: 80.9553 cm^3
• 极化性: 26.029995 Å^3
• 极化表面积: 88.91 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: 2
• Log P: 0.52
• LOG S: -1.56
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 3