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

• ChemBase编号: 828524
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CCC(c2n[nH]cc2)CC1
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)N1CCC(CC1)c1cc[nH]n1
• InChI: InChI=1S/C14H17N5O3/c1-18-8-10(12(20)16-14(18)22)13(21)19-6-3-9(4-7-19)11-2-5-15-17-11/h2,5,8-9H,3-4,6-7H2,1H3,(H,15,17)(H,16,20,22)
• InChIKey: JRYIDEOQQVQYMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.976136
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6989409
• LogD (pH = 7.4): -0.7099506
• Log P: -0.698706
• 摩尔折射率: 78.631 cm^3
• 极化性: 29.42404 Å^3
• 极化表面积: 98.4 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: -1.45
• LOG S: -1.48
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 2