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

• ChemBase编号: 534227
• 分子式: C13H15N5O3
• 平均质量: 289.2899
• 单一同位素质量: 289.11748937
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CC(c2n[nH]cc2)CCC1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)N1CCCC(C1)c1n[nH]cc1
• InChI: InChI=1S/C13H15N5O3/c19-11-9(6-14-13(21)16-11)12(20)18-5-1-2-8(7-18)10-3-4-15-17-10/h3-4,6,8H,1-2,5,7H2,(H,15,17)(H2,14,16,19,21)
• InChIKey: JUZLMTVZHPLSID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.9737835
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7667063
• LogD (pH = 7.4): -0.7777795
• Log P: -0.7664746
• 摩尔折射率: 73.5803 cm^3
• 极化性: 27.599367 Å^3
• 极化表面积: 107.19 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: 3
• Log P: -0.94
• LOG S: -1.82
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 2