N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 581585
• 分子式: C16H24N8O2
• 平均质量: 360.41416
• 单一同位素质量: 360.20222205
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCCc1nc(cc(n1)O)N
• Canonical SMILES: Nc1nc(CCNC(=O)c2nnn(c2)CCC2CCCCN2)nc(c1)O
• InChI: InChI=1S/C16H24N8O2/c17-13-9-15(25)21-14(20-13)4-7-19-16(26)12-10-24(23-22-12)8-5-11-3-1-2-6-18-11/h9-11,18H,1-8H2,(H,19,26)(H3,17,20,21,25)
• InChIKey: XZOBDKRNCURHAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.629874
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -2.971948
• LogD (pH = 7.4): -2.4420924
• Log P: 0.08590166
• 摩尔折射率: 109.1188 cm^3
• 极化性: 36.02798 Å^3
• 极化表面积: 143.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 4
• Log P: -1.41
• LOG S: -1.93
• 极化表面积: 143.87 Å^2
• 可自由旋转的化学键: 7