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

• ChemBase编号: 636203
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)c(=O)[nH]c(=O)n(c1)C
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C16H21N5O3/c1-19-11-13(14(22)18-16(19)24)15(23)21-9-3-2-5-12(21)6-10-20-8-4-7-17-20/h4,7-8,11-12H,2-3,5-6,9-10H2,1H3,(H,18,22,24)
• InChIKey: VNAUBHFXYWSVRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.97606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20456839
• LogD (pH = 7.4): -0.21553564
• Log P: -0.20428845
• 摩尔折射率: 98.2259 cm^3
• 极化性: 33.08034 Å^3
• 极化表面积: 87.54 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: 1
• Log P: -0.89
• LOG S: -2.17
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 4