2-[5-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-1-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 713891
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(c2n(c(=O)n(c(=O)c2)C)C)n(nc(n1)CC(=O)N)c1cc(cc(c1)C)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1cc(=O)n(c(=O)n1C)C)c1cc(C)cc(c1)C
• InChI: InChI=1S/C18H20N6O3/c1-10-5-11(2)7-12(6-10)24-17(20-15(21-24)9-14(19)25)13-8-16(26)23(4)18(27)22(13)3/h5-8H,9H2,1-4H3,(H2,19,25)
• InChIKey: QPSIGTQWXNSZIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-1-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[5-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[5-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-1-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.699148
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1609946
• LogD (pH = 7.4): 1.1609949
• Log P: 1.1609949
• 摩尔折射率: 101.3319 cm^3
• 极化性: 37.549393 Å^3
• 极化表面积: 114.42 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: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.54
• 极化表面积: 117.8 Å^2
• 可自由旋转的化学键: 4