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

• ChemBase编号: 859554
• 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)CCc1nc(n[nH]1)CC(C)C
• Canonical SMILES: CC(Cc1nc([nH]n1)CCn1ccc(=O)[nH]c1=O)C
• InChI: InChI=1S/C12H17N5O2/c1-8(2)7-10-13-9(15-16-10)3-5-17-6-4-11(18)14-12(17)19/h4,6,8H,3,5,7H2,1-2H3,(H,13,15,16)(H,14,18,19)
• InChIKey: TYMZVGSPKFWKLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.8388
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2892355
• LogD (pH = 7.4): 1.2743467
• Log P: 1.2895294
• 摩尔折射率: 70.7674 cm^3
• 极化性: 26.106838 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.03
• LOG S: -2.4
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 5