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

• ChemBase编号: 608950
• 分子式: C16H24N8O
• 平均质量: 344.41476
• 单一同位素质量: 344.20730743
• SMILES: c1(nnn(c1)C1CCN(c2nc(ncc2)N)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)c1ccnc(n1)N)CC
• InChI: InChI=1S/C16H24N8O/c1-3-22(4-2)15(25)13-11-24(21-20-13)12-6-9-23(10-7-12)14-5-8-18-16(17)19-14/h5,8,11-12H,3-4,6-7,9-10H2,1-2H3,(H2,17,18,19)
• InChIKey: IPHNRUAXEORLRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.831198
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.46026123
• LogD (pH = 7.4): 0.6079074
• Log P: 0.85642225
• 摩尔折射率: 108.8892 cm^3
• 极化性: 35.00877 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: -0.71
• LOG S: -2.42
• 极化表面积: 106.06 Å^2
• 可自由旋转的化学键: 5