1-[2-({2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}amino)pyrimidin-4-yl]piperidin-3-ol

• ChemBase编号: 846841
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n1c(n[nH]c1CCNc1nc(N2CC(O)CCC2)ccn1)c1ccncc1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C18H22N8O/c27-14-2-1-11-26(12-14)16-6-10-21-18(23-16)20-9-5-15-22-17(25-24-15)13-3-7-19-8-4-13/h3-4,6-8,10,14,27H,1-2,5,9,11-12H2,(H,20,21,23)(H,22,24,25)
• InChIKey: JJWJGWIUPHRRAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}amino)pyrimidin-4-yl]piperidin-3-ol
• IUPAC传统名: 1-[2-({2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]ethyl}amino)pyrimidin-4-yl]piperidin-3-ol
• 别名: 1-(2-{[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 9.99604
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.43169942
• LogD (pH = 7.4): 1.4581057
• Log P: 1.624811
• 摩尔折射率: 115.8624 cm^3
• 极化性: 38.4309 Å^3
• 极化表面积: 115.74 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: 6
• 质子供体: 3
• Log P: 1.32
• LOG S: -3.0
• 极化表面积: 115.74 Å^2
• 可自由旋转的化学键: 6