2-{5-[(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)methyl]-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 710155
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: [nH]1c(=O)n(cc(c1=O)C)Cc1nc(nn1CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)Cc1nn(c(n1)Cn1cc(C)c(=O)[nH]c1=O)CCc1ccccc1
• InChI: InChI=1S/C18H20N6O3/c1-12-10-23(18(27)21-17(12)26)11-16-20-15(9-14(19)25)22-24(16)8-7-13-5-3-2-4-6-13/h2-6,10H,7-9,11H2,1H3,(H2,19,25)(H,21,26,27)
• InChIKey: WSXQKJIVHAMEOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.003788
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1464385
• LogD (pH = 7.4): 1.1454989
• Log P: 1.1465712
• 摩尔折射率: 109.3985 cm^3
• 极化性: 36.826645 Å^3
• 极化表面积: 123.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.01
• LOG S: -3.2
• 极化表面积: 128.66 Å^2
• 可自由旋转的化学键: 7