N-ethyl-1-methyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 462707
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N(CC1CCN(C2CCN(CC2)C)CC1)CC
• Canonical SMILES: CCN(C(=O)c1cn(C)c(=O)[nH]c1=O)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C20H33N5O3/c1-4-24(19(27)17-14-23(3)20(28)21-18(17)26)13-15-5-11-25(12-6-15)16-7-9-22(2)10-8-16/h14-16H,4-13H2,1-3H3,(H,21,26,28)
• InChIKey: OIOAMKWTHFOMPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-methyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-1-methyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-2,4-dioxo-3H-pyrimidine-5-carboxamide
• 别名: N-ethyl-1-methyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.945366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.61595
• LogD (pH = 7.4): -3.2833352
• Log P: -1.8438635
• 摩尔折射率: 109.0247 cm^3
• 极化性: 41.83902 Å^3
• 极化表面积: 76.2 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: -0.3
• LOG S: -3.11
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 5