6-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 787441
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C15H17N5O3/c1-10-3-2-4-16-13(10)19-5-7-20(8-6-19)14(22)11-9-12(21)18-15(23)17-11/h2-4,9H,5-8H2,1H3,(H2,17,18,21,23)
• InChIKey: NBIJGGORWYZUPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.818899
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1181662
• LogD (pH = 7.4): -0.090125434
• Log P: 0.0411913
• 摩尔折射率: 84.6366 cm^3
• 极化性: 30.921902 Å^3
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.86
• LOG S: -2.08
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 2