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

• ChemBase编号: 514476
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC(c1c(n2nccc2)cccc1)C)C
• Canonical SMILES: CC(c1ccccc1n1cccn1)NC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C18H19N5O3/c1-12(13-7-4-5-8-14(13)23-10-6-9-19-23)20-17(25)15-11-16(24)22(3)18(26)21(15)2/h4-12H,1-3H3,(H,20,25)
• InChIKey: SUHUPBFJQDZFSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.764043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8632309
• LogD (pH = 7.4): 0.863287
• Log P: 0.86328775
• 摩尔折射率: 97.18 cm^3
• 极化性: 36.65149 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: 1.61
• LOG S: -3.15
• 极化表面积: 90.92 Å^2
• 可自由旋转的化学键: 4