6-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 316234
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(C(=O)N2C(CCc3ncccc3)CCCC2)cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C17H20N4O3/c22-15-11-14(19-17(24)20-15)16(23)21-10-4-2-6-13(21)8-7-12-5-1-3-9-18-12/h1,3,5,9,11,13H,2,4,6-8,10H2,(H2,19,20,22,24)
• InChIKey: SKEOQSFHGXQJHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.813391
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3892658
• LogD (pH = 7.4): 0.4199331
• Log P: 0.43682474
• 摩尔折射率: 88.0903 cm^3
• 极化性: 33.496616 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -0.65
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 4