2-(piperidin-1-yl)-5-[1-(pyridin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]pyrimidine

• ChemBase编号: 318435
• 分子式: C17H19N7
• 平均质量: 321.37966
• 单一同位素质量: 321.17019364
• SMILES: c1(nnn(c1)Cc1ncccc1)c1cnc(nc1)N1CCCCC1
• Canonical SMILES: C1CCN(CC1)c1ncc(cn1)c1nnn(c1)Cc1ccccn1
• InChI: InChI=1S/C17H19N7/c1-4-8-23(9-5-1)17-19-10-14(11-20-17)16-13-24(22-21-16)12-15-6-2-3-7-18-15/h2-3,6-7,10-11,13H,1,4-5,8-9,12H2
• InChIKey: YUFRMNAYRLBSMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidin-1-yl)-5-[1-(pyridin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]pyrimidine
• IUPAC传统名: 2-(piperidin-1-yl)-5-[1-(pyridin-2-ylmethyl)-1,2,3-triazol-4-yl]pyrimidine
• 别名: 2-piperidin-1-yl-5-[1-(pyridin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3054655
• LogD (pH = 7.4): 2.3545976
• Log P: 2.355264
• 摩尔折射率: 103.197 cm^3
• 极化性: 35.502434 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -1.7
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 4