N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 842994
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1nc(nc(c1)O)C
• Canonical SMILES: Oc1cc(CNC(=O)c2nnn(c2)CCC2CCCCN2)nc(n1)C
• InChI: InChI=1S/C16H23N7O2/c1-11-19-13(8-15(24)20-11)9-18-16(25)14-10-23(22-21-14)7-5-12-4-2-3-6-17-12/h8,10,12,17H,2-7,9H2,1H3,(H,18,25)(H,19,20,24)
• InChIKey: NESOXSASXJGOAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.482506
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.8068974
• LogD (pH = 7.4): -2.2674649
• Log P: 0.19418783
• 摩尔折射率: 103.997 cm^3
• 极化性: 34.79681 Å^3
• 极化表面积: 117.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -1.75
• LOG S: -1.53
• 极化表面积: 117.85 Å^2
• 可自由旋转的化学键: 6