2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 732835
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c(=O)[nH]c1=O)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C18H19N5O3/c1-12-15(17(25)22-18(26)21-12)9-16(24)19-8-7-13-10-20-23(11-13)14-5-3-2-4-6-14/h2-6,10-11H,7-9H2,1H3,(H,19,24)(H2,21,22,25,26)
• InChIKey: MBVIDBPEKGVCBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.9380045
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.38228992
• LogD (pH = 7.4): 0.38110277
• Log P: 0.38234538
• 摩尔折射率: 96.8601 cm^3
• 极化性: 36.652805 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.25
• LOG S: -2.84
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 6