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

• ChemBase编号: 714166
• 分子式: C18H26N6O4
• 平均质量: 390.43684
• 单一同位素质量: 390.20155334
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)Cn2c(=O)[nH]c(=O)c(c2)C)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)Cn2cc(C)c(=O)[nH]c2=O)nn(c1=O)C
• InChI: InChI=1S/C18H26N6O4/c1-4-24-14(20-21(3)18(24)28)9-13-5-7-22(8-6-13)15(25)11-23-10-12(2)16(26)19-17(23)27/h10,13H,4-9,11H2,1-3H3,(H,19,26,27)
• InChIKey: NTECEGKONNCEFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38832563
• LogD (pH = 7.4): -0.38938573
• Log P: -0.3883121
• 摩尔折射率: 100.9442 cm^3
• 极化性: 38.28739 Å^3
• 极化表面积: 105.63 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: 1
• Log P: -0.36
• LOG S: -3.05
• 极化表面积: 114.99 Å^2
• 可自由旋转的化学键: 5