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

• ChemBase编号: 485491
• 分子式: C14H16N4O3S
• 平均质量: 320.36684
• 单一同位素质量: 320.09431139
• SMILES: c1(C(=O)N2C(c3nccs3)CCCC2)c(=O)[nH]c(=O)n(c1)C
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)N1CCCCC1c1nccs1
• InChI: InChI=1S/C14H16N4O3S/c1-17-8-9(11(19)16-14(17)21)13(20)18-6-3-2-4-10(18)12-15-5-7-22-12/h5,7-8,10H,2-4,6H2,1H3,(H,16,19,21)
• InChIKey: FFZVVWPECMYWOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.975937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11448384
• LogD (pH = 7.4): 0.10354175
• Log P: 0.114792444
• 摩尔折射率: 79.5912 cm^3
• 极化性: 30.425873 Å^3
• 极化表面积: 82.61 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: 1
• Log P: -0.47
• LOG S: -2.44
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 2