N-(4-{1-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide

• ChemBase编号: 763733
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(=O)n(c(cc(n1)C)C)CCn1nnc(c1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nnn(c1)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H20N6O2/c1-12-10-13(2)24(18(26)19-12)9-8-23-11-17(21-22-23)15-4-6-16(7-5-15)20-14(3)25/h4-7,10-11H,8-9H2,1-3H3,(H,20,25)
• InChIKey: YLKHFJGMAAUANJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{1-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide
• IUPAC传统名: N-(4-{1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1,2,3-triazol-4-yl}phenyl)acetamide
• 别名: N-(4-{1-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.91088
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1549073
• LogD (pH = 7.4): 1.1549084
• Log P: 1.1549085
• 摩尔折射率: 111.2477 cm^3
• 极化性: 37.789616 Å^3
• 极化表面积: 92.48 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: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.26
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 5