2-ethyl-5-{2-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 775026
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)Cc2c(=O)[nH]c(nc2C)CC)CC1)CC
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N1CCC(CC1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C18H26N6O3/c1-4-14-19-11(3)13(17(26)20-14)10-15(25)23-8-6-12(7-9-23)16-21-22-18(27)24(16)5-2/h12H,4-10H2,1-3H3,(H,22,27)(H,19,20,26)
• InChIKey: WSCVZLRHPRRFRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{2-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-ethyl-5-{2-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-6-methyl-3H-pyrimidin-4-one
• 别名: 2-ethyl-5-{2-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.16763
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.12920536
• LogD (pH = 7.4): -0.13563345
• Log P: -0.12910652
• 摩尔折射率: 100.5839 cm^3
• 极化性: 37.7511 Å^3
• 极化表面积: 106.47 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: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.88
• 极化表面积: 116.74 Å^2
• 可自由旋转的化学键: 5