N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 556748
• 分子式: C17H26N8O2
• 平均质量: 374.44074
• 单一同位素质量: 374.21787211
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1nnn(c1)CCN1CCNCC1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C17H26N8O2/c1-13-11-14(2)25(17(27)20-13)8-5-19-16(26)15-12-24(22-21-15)10-9-23-6-3-18-4-7-23/h11-12,18H,3-10H2,1-2H3,(H,19,26)
• InChIKey: QTIPBLFEWSGLHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -2.16
• LOG S: -1.4
• 极化表面积: 109.97 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 2
• LogD (pH = 5.5): -4.319668
• LogD (pH = 7.4): -2.9971569
• Log P: -1.1729946
• 摩尔折射率: 113.9981 cm^3
• 极化性: 38.15768 Å^3
• 极化表面积: 107.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.714594
• 质子受体: 7