6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 676548
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C15H19N5O3/c1-2-9-8-16-19-13(9)10-3-5-20(6-4-10)14(22)11-7-12(21)18-15(23)17-11/h7-8,10H,2-6H2,1H3,(H,16,19)(H2,17,18,21,23)
• InChIKey: DNUCGEYLCNFCOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.813904
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.21219091
• LogD (pH = 7.4): -0.22808571
• Log P: -0.21184434
• 摩尔折射率: 84.9599 cm^3
• 极化性: 31.176476 Å^3
• 极化表面积: 107.19 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: 4
• 质子供体: 3
• Log P: 0.03
• LOG S: -2.85
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 3