6-[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 779568
• 分子式: C17H24N6O4
• 平均质量: 376.41026
• 单一同位素质量: 376.18590328
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2n(c(=O)n(c(=O)c2)C)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C17H24N6O4/c1-5-23-14(18-21(4)17(23)27)11-7-6-8-22(10-11)15(25)12-9-13(24)20(3)16(26)19(12)2/h9,11H,5-8,10H2,1-4H3
• InChIKey: CVAWYDQWPKGTAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.44323772
• LogD (pH = 7.4): -0.44323736
• Log P: -0.44323736
• 摩尔折射率: 97.9754 cm^3
• 极化性: 36.462383 Å^3
• 极化表面积: 96.84 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: 0
• Log P: -1.66
• LOG S: -1.84
• 极化表面积: 104.13 Å^2
• 可自由旋转的化学键: 3