2,6-dioxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 753256
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C16H15N5O3/c22-14-8-13(19-16(24)20-14)15(23)17-7-6-11-9-18-21(10-11)12-4-2-1-3-5-12/h1-5,8-10H,6-7H2,(H,17,23)(H2,19,20,22,24)
• InChIKey: GIHVCACYOMWECR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dioxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dioxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]-1,3-dihydropyrimidine-4-carboxamide
• 别名: 2,6-dioxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.818832
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.28777573
• LogD (pH = 7.4): 0.27196163
• Log P: 0.28802177
• 摩尔折射率: 87.7228 cm^3
• 极化性: 32.982155 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.07
• LOG S: -2.94
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 5