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

• ChemBase编号: 724910
• 分子式: C16H24N8O
• 平均质量: 344.41476
• 单一同位素质量: 344.20730743
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CNC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C16H24N8O/c1-12-9-13(2)20-15(19-12)10-18-16(25)14-11-24(22-21-14)8-7-23-5-3-17-4-6-23/h9,11,17H,3-8,10H2,1-2H3,(H,18,25)
• InChIKey: MZQLHQLGHVRDQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.462541
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.938767
• LogD (pH = 7.4): -2.527854
• Log P: -0.699604
• 摩尔折射率: 105.6666 cm^3
• 极化性: 35.60719 Å^3
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.04
• LOG S: -2.13
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 6