1-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 634812
• 分子式: C16H24N8O
• 平均质量: 344.41476
• 单一同位素质量: 344.20730743
• SMILES: c1(nnn(c1)C1CCN(c2cc(ncn2)N)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)c1ncnc(c1)N)CC
• InChI: InChI=1S/C16H24N8O/c1-3-22(4-2)16(25)13-10-24(21-20-13)12-5-7-23(8-6-12)15-9-14(17)18-11-19-15/h9-12H,3-8H2,1-2H3,(H2,17,18,19)
• InChIKey: NPWSJHFYEWLNHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-N,N-diethyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7669869
• LogD (pH = 7.4): 0.5547633
• Log P: 0.7720938
• 摩尔折射率: 109.2567 cm^3
• 极化性: 35.00485 Å^3
• 极化表面积: 106.06 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: -0.74
• LOG S: -2.39
• 极化表面积: 106.06 Å^2
• 可自由旋转的化学键: 5