6-methyl-5-{2-oxo-2-[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 369601
• 分子式: C14H18N6O3
• 平均质量: 318.33112
• 单一同位素质量: 318.14403847
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CC(c2nnc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc[nH]1)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C14H18N6O3/c1-8-10(13(22)18-14(23)17-8)5-11(21)20-4-2-3-9(6-20)12-15-7-16-19-12/h7,9H,2-6H2,1H3,(H,15,16,19)(H2,17,18,22,23)
• InChIKey: JBJFESBGRWSZGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{2-oxo-2-[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-{2-oxo-2-[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-{2-oxo-2-[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.596919
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0234249
• LogD (pH = 7.4): -2.0257704
• Log P: -2.0231788
• 摩尔折射率: 83.2814 cm^3
• 极化性: 30.428358 Å^3
• 极化表面积: 120.08 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: 5
• 质子供体: 3
• Log P: -0.45
• LOG S: -2.45
• 极化表面积: 127.6 Å^2
• 可自由旋转的化学键: 3