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

• ChemBase编号: 468451
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CCNC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C17H26N8O/c1-13-11-14(2)21-16(20-13)3-4-19-17(26)15-12-25(23-22-15)10-9-24-7-5-18-6-8-24/h11-12,18H,3-10H2,1-2H3,(H,19,26)
• InChIKey: NNVQFKYRAHMPNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.725812
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.7484932
• LogD (pH = 7.4): -2.3371372
• Log P: -0.50882363
• 摩尔折射率: 110.366 cm^3
• 极化性: 37.442646 Å^3
• 极化表面积: 100.86 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: 7
• 质子供体: 2
• Log P: -0.87
• LOG S: -2.38
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 7