1-{2-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 830414
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(C(=O)Cn2c(=O)nccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(C)(C)C)Cn1cccnc1=O
• InChI: InChI=1S/C17H24N6O2/c1-17(2,3)14-11-23(20-19-14)13-5-9-21(10-6-13)15(24)12-22-8-4-7-18-16(22)25/h4,7-8,11,13H,5-6,9-10,12H2,1-3H3
• InChIKey: AQQDMFOYKOTBEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[4-(4-tert-butyl-1,2,3-triazol-1-yl)piperidin-1-yl]-2-oxoethyl}pyrimidin-2-one
• 别名: 1-{2-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-oxoethyl}pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.23637
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4834322
• LogD (pH = 7.4): 0.4834357
• Log P: 0.48343572
• 摩尔折射率: 104.751 cm^3
• 极化性: 35.29987 Å^3
• 极化表面积: 83.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.52
• LOG S: -2.58
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 4