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

• ChemBase编号: 865646
• 分子式: C17H23N9O
• 平均质量: 369.42422
• 单一同位素质量: 369.2025564
• SMILES: c1(nnn(c1)C1CCN(c2nc(c(C#N)cn2)N)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)c1ncc(c(n1)N)C#N)CC
• InChI: InChI=1S/C17H23N9O/c1-3-24(4-2)16(27)14-11-26(23-22-14)13-5-7-25(8-6-13)17-20-10-12(9-18)15(19)21-17/h10-11,13H,3-8H2,1-2H3,(H2,19,20,21)
• InChIKey: SFNDRHXHRVLIMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.596657
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.70905215
• LogD (pH = 7.4): 0.71247464
• Log P: 0.71251845
• 摩尔折射率: 114.6108 cm^3
• 极化性: 36.867874 Å^3
• 极化表面积: 129.85 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: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.34
• 极化表面积: 129.85 Å^2
• 可自由旋转的化学键: 5