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

• ChemBase编号: 605972
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1(c(c(cn1)C(NC(=O)Cn1c(=O)[nH]c(=O)cc1)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(Cn1ccc(=O)[nH]c1=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C19H21N5O3/c1-12-6-4-5-7-16(12)24-14(3)15(10-20-24)13(2)21-18(26)11-23-9-8-17(25)22-19(23)27/h4-10,13H,11H2,1-3H3,(H,21,26)(H,22,25,27)
• InChIKey: BAUFGOIWTNXASV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.746809
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2028333
• LogD (pH = 7.4): 1.2010225
• Log P: 1.2029512
• 摩尔折射率: 101.2535 cm^3
• 极化性: 38.334255 Å^3
• 极化表面积: 96.33 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: 2
• Log P: 0.9
• LOG S: -2.65
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 5