1-[1-(4-amino-5-methylpyrimidin-2-yl)piperidin-4-yl]-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 388300
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: c1(nnn(c1)C1CCN(c2nc(c(cn2)C)N)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)c1ncc(c(n1)N)C)CC
• InChI: InChI=1S/C17H26N8O/c1-4-23(5-2)16(26)14-11-25(22-21-14)13-6-8-24(9-7-13)17-19-10-12(3)15(18)20-17/h10-11,13H,4-9H2,1-3H3,(H2,18,19,20)
• InChIKey: ORMHZHOODAGZGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-amino-5-methylpyrimidin-2-yl)piperidin-4-yl]-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(4-amino-5-methylpyrimidin-2-yl)piperidin-4-yl]-N,N-diethyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(4-amino-5-methylpyrimidin-2-yl)piperidin-4-yl]-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 0.19967024
• LogD (pH = 7.4): 1.2459612
• Log P: 1.3698436
• 摩尔折射率: 113.9304 cm^3
• 极化性: 36.766804 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
• 质子受体: 7
• 质子供体: 1

Provided by Chembridge

• Log P: 0.78
• LOG S: -2.48
• 极化表面积: 106.06 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1